BhP_4Ph_4H

JOB |

Atomic coordinates [Å]

34
BhP_4Ph_4H_Frag
C	-1.343413	1.573514	0.025408
C	-0.002833	1.843130	-0.037333
C	0.952394	0.794500	-0.147940
C	0.468919	-0.536630	-0.282570
C	-0.874055	-0.792843	-0.250085
C	-1.812401	0.248354	-0.073795
H	-2.053012	2.385599	0.108360
H	0.347191	2.867952	0.018269
H	1.162206	-1.345647	-0.465229
H	-1.226208	-1.810827	-0.349676
C	2.303183	1.147001	-0.149743
C	3.466358	0.341117	0.008776
C	4.685425	0.867769	-0.469153
C	3.466137	-0.919908	0.642968
C	5.846682	0.125753	-0.393270
H	4.696759	1.852415	-0.922957
C	4.636306	-1.642215	0.742010
H	2.565061	-1.291447	1.111212
C	5.819468	-1.129413	0.208799
H	6.774623	0.523211	-0.783909
H	4.641635	-2.599078	1.248417
C	-3.251067	-0.041155	-0.022993
C	-3.790098	-1.109739	-0.748721
C	-4.103454	0.750650	0.755363
C	-5.149138	-1.372283	-0.703746
H	-3.153220	-1.714984	-1.382266
C	-5.458759	0.472346	0.814676
H	-3.700890	1.563997	1.346921
C	-5.984249	-0.585698	0.081644
H	-5.559378	-2.189335	-1.284246
H	-6.106727	1.079215	1.434910
H	-7.045949	-0.797254	0.122108
H	2.502096	2.206401	-0.300759
H	6.734148	-1.705279	0.287681

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.368862
C1	H7	1.081616
C1	C6	1.409198
C2	H8	1.084375
C2	C3	1.422785
C3	C11	1.396027
C3	C4	1.422596
C4	H9	1.080981
C4	C5	1.367582
C5	H10	1.081768
C5	C6	1.412679
C6	C22	1.468386
C11	H33	1.088440
C11	C12	1.423922
C12	C13	1.411348
C12	C14	1.411518
C13	C15	1.380168
C13	H16	1.084248
C14	C17	1.378707
C14	H18	1.081310
C15	H20	1.082426
C15	C19	1.392361
C17	H21	1.082619
C17	C19	1.395404
C19	H34	1.083736
C22	C24	1.399770
C22	C23	1.399681
C23	H26	1.083196
C23	C25	1.384898
C24	C27	1.384855
C24	H28	1.083297
C25	H30	1.082982
C25	C29	1.390311
C27	H31	1.082979
C27	C29	1.390300
C29	H32	1.083328

Total SCF energy

	Value	Units
Total Energy	-733.33015899082920	Eh
Nuclear Repulsion	1183.30310504892714	Eh
Electronic Energy	-1916.63326598419962	Eh
One Electron Energy	-3318.91051716269340	Eh
Two Electron Energy	1402.27725117849377	Eh
Potential Energy	-1463.41072339320499	Eh
Kinetic Energy	730.08056440237590	Eh
Virial Ratio	2.00445100821320

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.595413212	1.266557524	1.861970737
y	-0.881726824	1.168030351	0.286303527
z	0.165947370	-0.204234859	-0.038287489
μ [Debye]			4.789364403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-733.33015899	Eh
Dispersion correction	-0.08604566	Eh
Final Single Point Energy	-733.41621329	Eh
Nuclear Repulsion	1183.30310505	Eh

JOB |

Atomic coordinates [Å]

34
BhP_4Ph_4H_Frag
C	-1.343413	1.573514	0.025408
C	-0.002833	1.843130	-0.037333
C	0.952394	0.794500	-0.147940
C	0.468919	-0.536630	-0.282570
C	-0.874055	-0.792843	-0.250085
C	-1.812401	0.248354	-0.073795
H	-2.053012	2.385599	0.108360
H	0.347191	2.867952	0.018269
H	1.162206	-1.345647	-0.465229
H	-1.226208	-1.810827	-0.349676
C	2.303183	1.147001	-0.149743
C	3.466358	0.341117	0.008776
C	4.685425	0.867769	-0.469153
C	3.466137	-0.919908	0.642968
C	5.846682	0.125753	-0.393270
H	4.696759	1.852415	-0.922957
C	4.636306	-1.642215	0.742010
H	2.565061	-1.291447	1.111212
C	5.819468	-1.129413	0.208799
H	6.774623	0.523211	-0.783909
H	4.641635	-2.599078	1.248417
C	-3.251067	-0.041155	-0.022993
C	-3.790098	-1.109739	-0.748721
C	-4.103454	0.750650	0.755363
C	-5.149138	-1.372283	-0.703746
H	-3.153220	-1.714984	-1.382266
C	-5.458759	0.472346	0.814676
H	-3.700890	1.563997	1.346921
C	-5.984249	-0.585698	0.081644
H	-5.559378	-2.189335	-1.284246
H	-6.106727	1.079215	1.434910
H	-7.045949	-0.797254	0.122108
H	2.502096	2.206401	-0.300759
H	6.734148	-1.705279	0.287681

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.368862
C1	H7	1.081616
C1	C6	1.409198
C2	H8	1.084375
C2	C3	1.422785
C3	C11	1.396027
C3	C4	1.422596
C4	H9	1.080981
C4	C5	1.367582
C5	H10	1.081768
C5	C6	1.412679
C6	C22	1.468386
C11	H33	1.088440
C11	C12	1.423922
C12	C13	1.411348
C12	C14	1.411518
C13	C15	1.380168
C13	H16	1.084248
C14	C17	1.378707
C14	H18	1.081310
C15	H20	1.082426
C15	C19	1.392361
C17	H21	1.082619
C17	C19	1.395404
C19	H34	1.083736
C22	C24	1.399770
C22	C23	1.399681
C23	H26	1.083196
C23	C25	1.384898
C24	C27	1.384855
C24	H28	1.083297
C25	H30	1.082982
C25	C29	1.390311
C27	H31	1.082979
C27	C29	1.390300
C29	H32	1.083328

Total SCF energy

	Value	Units
Total Energy	-733.33016758948224	Eh
Nuclear Repulsion	1183.21409823171780	Eh
Electronic Energy	-1916.54426682538133	Eh
One Electron Energy	-3318.72876135248089	Eh
Two Electron Energy	1402.18449452709956	Eh
Potential Energy	-1463.42171213420283	Eh
Kinetic Energy	730.09154454472059	Eh
Virial Ratio	2.00443591364530

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.595413212	1.266539824	1.861953036
y	-0.881726824	1.168022410	0.286295586
z	0.165947370	-0.204231953	-0.038284583
μ [Debye]			4.789316727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-733.33016759	Eh
Dispersion correction	-0.08604566	Eh
Final Single Point Energy	-733.41621325	Eh
Nuclear Repulsion	1183.21409823	Eh
Zero point vibrational energy	0.28333374	Eh


Total enthalpy	-733.11747008	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01996623	Eh
Rotational entropy	0.01604995	Eh
Translational entropy	0.02013065	Eh
Final entropy	0.05614683	Eh
Final Gibbs free energy	-733.17361692	Eh

JOB |

Atomic coordinates [Å]

34
BhP_4Ph_4H_Frag
C	-1.343413	1.573514	0.025408
C	-0.002833	1.843130	-0.037333
C	0.952394	0.794500	-0.147940
C	0.468919	-0.536630	-0.282570
C	-0.874055	-0.792843	-0.250085
C	-1.812401	0.248354	-0.073795
H	-2.053012	2.385599	0.108360
H	0.347191	2.867952	0.018269
H	1.162206	-1.345647	-0.465229
H	-1.226208	-1.810827	-0.349676
C	2.303183	1.147001	-0.149743
C	3.466358	0.341117	0.008776
C	4.685425	0.867769	-0.469153
C	3.466137	-0.919908	0.642968
C	5.846682	0.125753	-0.393270
H	4.696759	1.852415	-0.922957
C	4.636306	-1.642215	0.742010
H	2.565061	-1.291447	1.111212
C	5.819468	-1.129413	0.208799
H	6.774623	0.523211	-0.783909
H	4.641635	-2.599078	1.248417
C	-3.251067	-0.041155	-0.022993
C	-3.790098	-1.109739	-0.748721
C	-4.103454	0.750650	0.755363
C	-5.149138	-1.372283	-0.703746
H	-3.153220	-1.714984	-1.382266
C	-5.458759	0.472346	0.814676
H	-3.700890	1.563997	1.346921
C	-5.984249	-0.585698	0.081644
H	-5.559378	-2.189335	-1.284246
H	-6.106727	1.079215	1.434910
H	-7.045949	-0.797254	0.122108
H	2.502096	2.206401	-0.300759
H	6.734148	-1.705279	0.287681

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.368862
C1	H7	1.081616
C1	C6	1.409198
C2	H8	1.084375
C2	C3	1.422785
C3	C11	1.396027
C3	C4	1.422596
C4	H9	1.080981
C4	C5	1.367582
C5	H10	1.081768
C5	C6	1.412679
C6	C22	1.468386
C11	H33	1.088440
C11	C12	1.423922
C12	C13	1.411348
C12	C14	1.411518
C13	C15	1.380168
C13	H16	1.084248
C14	C17	1.378707
C14	H18	1.081310
C15	H20	1.082426
C15	C19	1.392361
C17	H21	1.082619
C17	C19	1.395404
C19	H34	1.083736
C22	C24	1.399770
C22	C23	1.399681
C23	H26	1.083196
C23	C25	1.384898
C24	C27	1.384855
C24	H28	1.083297
C25	H30	1.082982
C25	C29	1.390311
C27	H31	1.082979
C27	C29	1.390300
C29	H32	1.083328

Total SCF energy

	Value	Units
Total Energy	-728.26754955342653	Eh
Nuclear Repulsion	1183.21409823171780	Eh
Electronic Energy	-1911.48164778514433	Eh
One Electron Energy	-3316.50818508860311	Eh
Two Electron Energy	1405.02653730345878	Eh
Potential Energy	-1455.85797348521419	Eh
Kinetic Energy	727.59042393178754	Eh
Virial Ratio	2.00093064119506
CCSD Energy	-731.25757625	Eh
CCSD(T) Energy	-731.41490576
T1 diagnostic	0.011548141

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.595413212	1.335255107	1.930668320
y	-0.881726824	1.233771433	0.352044609
z	0.165947370	-0.214208864	-0.048261494
μ [Debye]			4.989792732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-728.26754955	Eh
Final Single Point Energy	-731.41490576	Eh
Nuclear Repulsion	1183.21409823	Eh
CCSD Energy	-731.25757625	Eh
CCSD(T) Energy	-731.41490576

Report data

This HTML file

Title:	BhP_4Ph_4H_Frag
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501285
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C19H15
Calculation type:	Geometry optimization
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point Minimum
Method:
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point
Method:	( Grid 0.1 )
Calculation type:	Single point
Method:	DLPNO-CCSD(T)
Calculation type:	Single point
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results