BhP_4OMe_4Me

JOB |

Atomic coordinates [Å]

31
BhP_4OMe_4Me_Frag
C	-4.450242	1.190597	0.198500
C	-3.206723	1.741349	0.153044
C	-2.042698	0.936607	-0.043097
C	-2.231523	-0.453629	-0.280208
C	-3.477558	-1.015684	-0.261289
C	-4.603907	-0.201779	0.002680
H	-5.337048	1.786346	0.369952
H	-3.085660	2.809073	0.297338
H	-1.383315	-1.070412	-0.542672
H	-3.598030	-2.067896	-0.473959
C	-0.801428	1.569072	-0.030968
C	0.512542	1.030058	0.036148
C	1.574082	1.852681	-0.395541
C	0.821179	-0.254461	0.536939
C	2.870247	1.384248	-0.407674
H	1.358239	2.854951	-0.748956
C	2.121499	-0.700093	0.547507
H	0.045906	-0.866474	0.977514
C	3.166158	0.100812	0.059966
H	3.670430	2.018835	-0.768899
H	2.351296	-1.677949	0.954677
O	-5.839169	-0.650429	0.055198
C	-6.107984	-2.049065	-0.133868
H	-7.182598	-2.153017	-0.018926
H	-5.809196	-2.359624	-1.136036
H	-5.592720	-2.639750	0.624763
H	-0.840877	2.655380	-0.086327
C	4.577755	-0.402819	0.092871
H	5.238279	0.213034	-0.515787
H	4.951518	-0.389530	1.120417
H	4.630547	-1.434462	-0.258610

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	1.360784
C1	H7	1.082006
C1	C6	1.414450
C2	H8	1.084210
C2	C3	1.428648
C3	C4	1.422896
C3	C11	1.393166
C4	C5	1.367065
C4	H9	1.081095
C5	H10	1.080228
C5	C6	1.414490
C6	O22	1.315263
C11	H27	1.088433
C11	C12	1.421815
C12	C13	1.410649
C12	C14	1.412812
C13	C15	1.378267
C13	H16	1.084452
C14	C17	1.374602
C14	H18	1.081533
C15	C19	1.397662
C15	H20	1.083271
C17	C19	1.403730
C17	H21	1.083880
C19	C28	1.499111
O22	C23	1.436729
C23	H26	1.090838
C23	H24	1.085732
C23	H25	1.090900
C28	H31	1.091152
C28	H30	1.093493
C28	H29	1.089051

Total SCF energy

	Value	Units
Total Energy	-656.06670943137215	Eh
Nuclear Repulsion	966.26548825925920	Eh
Electronic Energy	-1622.33219980610170	Eh
One Electron Energy	-2786.61801154445220	Eh
Two Electron Energy	1164.28581173835050	Eh
Potential Energy	-1309.28000241722475	Eh
Kinetic Energy	653.21329298585260	Eh
Virial Ratio	2.00436827675762

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.957191569	-6.159761204	-0.202569635
y	-5.124004660	4.776896751	-0.347107909
z	-0.297131129	0.201145673	-0.095985456
μ [Debye]			1.050262708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-656.06670943	Eh
Dispersion correction	-0.06873472	Eh
Final Single Point Energy	-656.13775823	Eh
Nuclear Repulsion	966.26548826	Eh

JOB |

Atomic coordinates [Å]

31
BhP_4OMe_4Me_Frag
C	-4.450242	1.190597	0.198500
C	-3.206723	1.741349	0.153044
C	-2.042698	0.936607	-0.043097
C	-2.231523	-0.453629	-0.280208
C	-3.477558	-1.015684	-0.261289
C	-4.603907	-0.201779	0.002680
H	-5.337048	1.786346	0.369952
H	-3.085660	2.809073	0.297338
H	-1.383315	-1.070412	-0.542672
H	-3.598030	-2.067896	-0.473959
C	-0.801428	1.569072	-0.030968
C	0.512542	1.030058	0.036148
C	1.574082	1.852681	-0.395541
C	0.821179	-0.254461	0.536939
C	2.870247	1.384248	-0.407674
H	1.358239	2.854951	-0.748956
C	2.121499	-0.700093	0.547507
H	0.045906	-0.866474	0.977514
C	3.166158	0.100812	0.059966
H	3.670430	2.018835	-0.768899
H	2.351296	-1.677949	0.954677
O	-5.839169	-0.650429	0.055198
C	-6.107984	-2.049065	-0.133868
H	-7.182598	-2.153017	-0.018926
H	-5.809196	-2.359624	-1.136036
H	-5.592720	-2.639750	0.624763
H	-0.840877	2.655380	-0.086327
C	4.577755	-0.402819	0.092871
H	5.238279	0.213034	-0.515787
H	4.951518	-0.389530	1.120417
H	4.630547	-1.434462	-0.258610

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	1.360784
C1	H7	1.082006
C1	C6	1.414450
C2	H8	1.084210
C2	C3	1.428648
C3	C4	1.422896
C3	C11	1.393166
C4	C5	1.367065
C4	H9	1.081095
C5	H10	1.080228
C5	C6	1.414490
C6	O22	1.315263
C11	H27	1.088433
C11	C12	1.421815
C12	C13	1.410649
C12	C14	1.412812
C13	C15	1.378267
C13	H16	1.084452
C14	C17	1.374602
C14	H18	1.081533
C15	C19	1.397662
C15	H20	1.083271
C17	C19	1.403730
C17	H21	1.083880
C19	C28	1.499111
O22	C23	1.436729
C23	H26	1.090838
C23	H24	1.085732
C23	H25	1.090900
C28	H31	1.091152
C28	H30	1.093493
C28	H29	1.089051

Total SCF energy

	Value	Units
Total Energy	-656.06902251768417	Eh
Nuclear Repulsion	965.80223552723089	Eh
Electronic Energy	-1621.87125932487766	Eh
One Electron Energy	-2785.71222225577276	Eh
Two Electron Energy	1163.84096293089510	Eh
Potential Energy	-1309.23848280620905	Eh
Kinetic Energy	653.16946028852476	Eh
Virial Ratio	2.00443921892472

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.957191569	-6.159740426	-0.202548857
y	-5.124004660	4.776882311	-0.347122349
z	-0.297131129	0.201145420	-0.095985709
μ [Debye]			1.050267801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-656.06902252	Eh
Dispersion correction	-0.06873472	Eh
Final Single Point Energy	-656.13775724	Eh
Nuclear Repulsion	965.80223553	Eh
Zero point vibrational energy	0.26191094	Eh


Total enthalpy	-655.86056217	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02021919	Eh
Rotational entropy	0.0156226	Eh
Translational entropy	0.01993066	Eh
Final entropy	0.05577244	Eh
Final Gibbs free energy	-655.91633461	Eh

JOB |

Atomic coordinates [Å]

31
BhP_4OMe_4Me_Frag
C	-4.450242	1.190597	0.198500
C	-3.206723	1.741349	0.153044
C	-2.042698	0.936607	-0.043097
C	-2.231523	-0.453629	-0.280208
C	-3.477558	-1.015684	-0.261289
C	-4.603907	-0.201779	0.002680
H	-5.337048	1.786346	0.369952
H	-3.085660	2.809073	0.297338
H	-1.383315	-1.070412	-0.542672
H	-3.598030	-2.067896	-0.473959
C	-0.801428	1.569072	-0.030968
C	0.512542	1.030058	0.036148
C	1.574082	1.852681	-0.395541
C	0.821179	-0.254461	0.536939
C	2.870247	1.384248	-0.407674
H	1.358239	2.854951	-0.748956
C	2.121499	-0.700093	0.547507
H	0.045906	-0.866474	0.977514
C	3.166158	0.100812	0.059966
H	3.670430	2.018835	-0.768899
H	2.351296	-1.677949	0.954677
O	-5.839169	-0.650429	0.055198
C	-6.107984	-2.049065	-0.133868
H	-7.182598	-2.153017	-0.018926
H	-5.809196	-2.359624	-1.136036
H	-5.592720	-2.639750	0.624763
H	-0.840877	2.655380	-0.086327
C	4.577755	-0.402819	0.092871
H	5.238279	0.213034	-0.515787
H	4.951518	-0.389530	1.120417
H	4.630547	-1.434462	-0.258610

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	1.360784
C1	H7	1.082006
C1	C6	1.414450
C2	H8	1.084210
C2	C3	1.428648
C3	C4	1.422896
C3	C11	1.393166
C4	C5	1.367065
C4	H9	1.081095
C5	H10	1.080228
C5	C6	1.414490
C6	O22	1.315263
C11	H27	1.088433
C11	C12	1.421815
C12	C13	1.410649
C12	C14	1.412812
C13	C15	1.378267
C13	H16	1.084452
C14	C17	1.374602
C14	H18	1.081533
C15	C19	1.397662
C15	H20	1.083271
C17	C19	1.403730
C17	H21	1.083880
C19	C28	1.499111
O22	C23	1.436729
C23	H26	1.090838
C23	H24	1.085732
C23	H25	1.090900
C28	H31	1.091152
C28	H30	1.093493
C28	H29	1.089051

Total SCF energy

	Value	Units
Total Energy	-651.63168603171277	Eh
Nuclear Repulsion	965.80223552723089	Eh
Electronic Energy	-1617.43392155894367	Eh
One Electron Energy	-2783.93584555695179	Eh
Two Electron Energy	1166.50192399800812	Eh
Potential Energy	-1302.63273759988488	Eh
Kinetic Energy	651.00105156817199	Eh
Virial Ratio	2.00096871496908
CCSD Energy	-654.27455965	Eh
CCSD(T) Energy	-654.40456309
T1 diagnostic	0.012580502

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.957191569	-5.985985208	-0.028793639
y	-5.124004660	4.875315610	-0.248689050
z	-0.297131129	0.186154719	-0.110976410
μ [Debye]			0.696058658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-651.63168603	Eh
Final Single Point Energy	-654.40456309	Eh
Nuclear Repulsion	965.80223553	Eh
CCSD Energy	-654.27455965	Eh
CCSD(T) Energy	-654.40456309

Report data

This HTML file

Title:	BhP_4OMe_4Me_Frag
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501279
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C15H15O
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