BhP_4OMe_4F

JOB |

Atomic coordinates [Å]

28
BhP_4OMe_4F_Frag
C	-3.168977	1.376129	0.242060
C	-1.872380	1.784045	0.206635
C	-0.805678	0.858231	-0.019209
C	-1.151627	-0.495530	-0.298301
C	-2.451853	-0.913345	-0.289758
C	-3.479261	0.015249	0.005571
H	-3.983088	2.062010	0.435804
H	-1.630840	2.826282	0.382417
H	-0.379360	-1.195532	-0.585880
H	-2.691861	-1.937625	-0.535034
C	0.496402	1.343844	0.006770
C	1.741348	0.651238	0.047055
C	2.888940	1.352737	-0.383029
C	1.892393	-0.668008	0.527385
C	4.123387	0.743776	-0.418311
H	2.789848	2.379572	-0.716132
C	3.125411	-1.278451	0.524120
H	1.050629	-1.185688	0.966275
C	4.217516	-0.567964	0.031743
H	5.009695	1.257637	-0.766194
H	3.271582	-2.278134	0.911651
O	-4.754868	-0.292121	0.051535
C	-5.184151	-1.645431	-0.177400
H	-6.263068	-1.627569	-0.058102
H	-4.926258	-1.956563	-1.190516
H	-4.737518	-2.313233	0.560260
H	0.583022	2.428572	-0.010976
F	5.401940	-1.159483	0.021865

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	H7	1.082010
C1	C2	1.359711
C1	C6	1.415697
C2	C3	1.430381
C2	H8	1.084204
C3	C4	1.424866
C3	C11	1.389931
C4	H9	1.081250
C4	C5	1.365734
C5	H10	1.080238
C5	C6	1.416006
C6	O22	1.312921
C11	C12	1.425208
C11	H27	1.088326
C12	C13	1.412105
C12	C14	1.412070
C13	C15	1.376931
C13	H16	1.084051
C14	H18	1.081288
C14	C17	1.375858
C15	H20	1.081951
C15	C19	1.389989
C17	C19	1.392810
C17	H21	1.082087
C19	F28	1.323953
O22	C23	1.438104
C23	H26	1.090680
C23	H24	1.085639
C23	H25	1.090741

Total SCF energy

	Value	Units
Total Energy	-715.99588211390608	Eh
Nuclear Repulsion	968.65933708654438	Eh
Electronic Energy	-1684.65521403859043	Eh
One Electron Energy	-2877.14836062518953	Eh
Two Electron Energy	1192.49314658659910	Eh
Potential Energy	-1429.01533351452326	Eh
Kinetic Energy	713.01945140061707	Eh
Virial Ratio	2.00417440324726

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-17.160335554	15.694672773	-1.465662781
y	-0.492938799	0.591454392	0.098515593
z	-0.621725500	0.499301013	-0.122424488
μ [Debye]			3.746769296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-715.99588211	Eh
Dispersion correction	-0.06367686	Eh
Final Single Point Energy	-716.05956777	Eh
Nuclear Repulsion	968.65933709	Eh

JOB |

Atomic coordinates [Å]

28
BhP_4OMe_4F_Frag
C	-3.168977	1.376129	0.242060
C	-1.872380	1.784045	0.206635
C	-0.805678	0.858231	-0.019209
C	-1.151627	-0.495530	-0.298301
C	-2.451853	-0.913345	-0.289758
C	-3.479261	0.015249	0.005571
H	-3.983088	2.062010	0.435804
H	-1.630840	2.826282	0.382417
H	-0.379360	-1.195532	-0.585880
H	-2.691861	-1.937625	-0.535034
C	0.496402	1.343844	0.006770
C	1.741348	0.651238	0.047055
C	2.888940	1.352737	-0.383029
C	1.892393	-0.668008	0.527385
C	4.123387	0.743776	-0.418311
H	2.789848	2.379572	-0.716132
C	3.125411	-1.278451	0.524120
H	1.050629	-1.185688	0.966275
C	4.217516	-0.567964	0.031743
H	5.009695	1.257637	-0.766194
H	3.271582	-2.278134	0.911651
O	-4.754868	-0.292121	0.051535
C	-5.184151	-1.645431	-0.177400
H	-6.263068	-1.627569	-0.058102
H	-4.926258	-1.956563	-1.190516
H	-4.737518	-2.313233	0.560260
H	0.583022	2.428572	-0.010976
F	5.401940	-1.159483	0.021865

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	H7	1.082010
C1	C2	1.359711
C1	C6	1.415697
C2	C3	1.430381
C2	H8	1.084204
C3	C4	1.424866
C3	C11	1.389931
C4	H9	1.081250
C4	C5	1.365734
C5	H10	1.080238
C5	C6	1.416006
C6	O22	1.312921
C11	C12	1.425208
C11	H27	1.088326
C12	C13	1.412105
C12	C14	1.412070
C13	C15	1.376931
C13	H16	1.084051
C14	H18	1.081288
C14	C17	1.375858
C15	H20	1.081951
C15	C19	1.389989
C17	C19	1.392810
C17	H21	1.082087
C19	F28	1.323953
O22	C23	1.438104
C23	H26	1.090680
C23	H24	1.085639
C23	H25	1.090741

Total SCF energy

	Value	Units
Total Energy	-715.99589091016685	Eh
Nuclear Repulsion	968.57976906321505	Eh
Electronic Energy	-1684.57565594112657	Eh
One Electron Energy	-2876.98421211678487	Eh
Two Electron Energy	1192.40855617565830	Eh
Potential Energy	-1429.02634511152883	Eh
Kinetic Energy	713.03045420136198	Eh
Virial Ratio	2.00415892012933

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-17.160335554	15.694679980	-1.465655574
y	-0.492938799	0.591458794	0.098519995
z	-0.621725500	0.499305260	-0.122420240
μ [Debye]			3.746750933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-715.99589091	Eh
Dispersion correction	-0.06367686	Eh
Final Single Point Energy	-716.05956777	Eh
Nuclear Repulsion	968.57976906	Eh
Zero point vibrational energy	0.22623695	Eh


Total enthalpy	-715.81916704	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01771531	Eh
Rotational entropy	0.01564236	Eh
Translational entropy	0.01995698	Eh
Final entropy	0.05331465	Eh
Final Gibbs free energy	-715.87248169	Eh

JOB |

Atomic coordinates [Å]

28
BhP_4OMe_4F_Frag
C	-3.168977	1.376129	0.242060
C	-1.872380	1.784045	0.206635
C	-0.805678	0.858231	-0.019209
C	-1.151627	-0.495530	-0.298301
C	-2.451853	-0.913345	-0.289758
C	-3.479261	0.015249	0.005571
H	-3.983088	2.062010	0.435804
H	-1.630840	2.826282	0.382417
H	-0.379360	-1.195532	-0.585880
H	-2.691861	-1.937625	-0.535034
C	0.496402	1.343844	0.006770
C	1.741348	0.651238	0.047055
C	2.888940	1.352737	-0.383029
C	1.892393	-0.668008	0.527385
C	4.123387	0.743776	-0.418311
H	2.789848	2.379572	-0.716132
C	3.125411	-1.278451	0.524120
H	1.050629	-1.185688	0.966275
C	4.217516	-0.567964	0.031743
H	5.009695	1.257637	-0.766194
H	3.271582	-2.278134	0.911651
O	-4.754868	-0.292121	0.051535
C	-5.184151	-1.645431	-0.177400
H	-6.263068	-1.627569	-0.058102
H	-4.926258	-1.956563	-1.190516
H	-4.737518	-2.313233	0.560260
H	0.583022	2.428572	-0.010976
F	5.401940	-1.159483	0.021865

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	H7	1.082010
C1	C2	1.359711
C1	C6	1.415697
C2	C3	1.430381
C2	H8	1.084204
C3	C4	1.424866
C3	C11	1.389931
C4	H9	1.081250
C4	C5	1.365734
C5	H10	1.080238
C5	C6	1.416006
C6	O22	1.312921
C11	C12	1.425208
C11	H27	1.088326
C12	C13	1.412105
C12	C14	1.412070
C13	C15	1.376931
C13	H16	1.084051
C14	H18	1.081288
C14	C17	1.375858
C15	H20	1.081951
C15	C19	1.389989
C17	C19	1.392810
C17	H21	1.082087
C19	F28	1.323953
O22	C23	1.438104
C23	H26	1.090680
C23	H24	1.085639
C23	H25	1.090741

Total SCF energy

	Value	Units
Total Energy	-711.46957768613515	Eh
Nuclear Repulsion	968.57976906321505	Eh
Electronic Energy	-1680.04934674935021	Eh
One Electron Energy	-2875.30487826925491	Eh
Two Electron Energy	1195.25553151990471	Eh
Potential Energy	-1422.26036631438228	Eh
Kinetic Energy	710.79078862824701	Eh
Virial Ratio	2.00095497728551
CCSD Energy	-714.16148437	Eh
CCSD(T) Energy	-714.29069186
T1 diagnostic	0.012908119

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-17.160335554	15.731410587	-1.428924967
y	-0.492938799	0.720913088	0.227974289
z	-0.621725500	0.490207325	-0.131518176
μ [Debye]			3.693133539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-711.46957769	Eh
Final Single Point Energy	-714.29069186	Eh
Nuclear Repulsion	968.57976906	Eh
CCSD Energy	-714.16148437	Eh
CCSD(T) Energy	-714.29069186

Report data

This HTML file

Title:	BhP_4OMe_4F_Frag
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501275
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C14H12FO
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