Benzpyrimoxan_CONF15_octanol

Title:	Benzpyrimoxan_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352232
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF15_octanol
F	-5.070135	-0.170376	1.568009
F	-6.008711	0.076610	-0.348622
F	-5.114120	1.765475	0.635496
O	3.964846	1.390697	1.121851
O	4.345959	0.138322	-0.785274
O	1.224401	-0.404137	-1.372085
N	0.740544	-1.934927	0.255922
N	1.992751	-2.000976	2.252424
C	3.382328	0.722881	0.046071
C	5.888183	1.908703	-0.241897
C	4.817224	2.443236	0.691167
C	5.220290	1.109493	-1.345546
C	2.520758	-0.386734	0.574323
C	1.473356	-0.931985	-0.179643
C	2.730396	-0.985572	1.797978
C	0.090920	-0.870155	-2.099851
C	-1.212808	-0.506955	-1.445191
C	-2.277286	-1.400220	-1.485109
C	-1.387842	0.721829	-0.819265
C	-3.658450	0.150927	-0.280613
C	-3.495459	-1.076328	-0.913888
C	-2.600051	1.048554	-0.232031
C	1.036012	-2.422048	1.452180
C	-4.958669	0.461076	0.388696
H	2.781545	1.440800	-0.539588
H	6.459530	2.735863	-0.667621
H	6.586022	1.274884	0.311073
H	4.224951	3.217111	0.183913
H	5.245250	2.888745	1.589120
H	5.946742	0.567770	-1.951655
H	4.660702	1.778106	-2.014122
H	0.153211	-1.947451	-2.264691
H	0.175926	-0.380803	-3.070857
H	3.521619	-0.639102	2.451615
H	-2.152979	-2.366337	-1.958740
H	-0.577029	1.438265	-0.776583
H	-4.304792	-1.794300	-0.955177
H	-2.702910	2.008314	0.256010
H	0.424437	-3.246584	1.800274

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.342362
F2	C24	1.339418
F3	C24	1.336612
O4	C11	1.421223
O4	C9	1.393775
O5	C12	1.421806
O5	C9	1.400510
O6	C14	1.327599
O6	C16	1.425340
N7	C23	1.324999
N7	C14	1.316291
N8	C23	1.316450
N8	C15	1.334798
C9	C13	1.500866
C9	H25	1.104239
C10	C12	1.517517
C10	H26	1.091729
C10	H27	1.092923
C10	C11	1.517658
C11	H28	1.098625
C11	H29	1.089956
C12	H31	1.098716
C12	H30	1.090213
C13	C15	1.378364
C13	C14	1.401005
C15	H34	1.083197
C16	H33	1.090662
C16	C17	1.503396
C16	H32	1.091613
C17	C18	1.390190
C17	C19	1.390083
C18	H35	1.083125
C18	C21	1.383888
C19	C22	1.386017
C19	H36	1.082830
C20	C22	1.388633
C20	C24	1.494903
C20	C21	1.390596
C21	H37	1.082686
C22	H38	1.081621
C23	H39	1.083999

Solvation input


CPCM Dielectric	-0.02762487Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60589452	Eh
Nuclear Repulsion	2071.95873351	Eh
Electronic Energy	-3325.56462803	Eh
One Electron Energy	-5835.43304062	Eh
Two Electron Energy	2509.86841258	Eh
Potential Energy	-2502.31979365	Eh
Kinetic Energy	1248.71389913	Eh
Virial Ratio	2.00391763
Dispersion correction	-0.017333562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.55948	-42.00468	1.55480
y	4.94018	-3.68896	1.25122
z	-8.75621	6.79820	-1.95800
μ [Debye]			7.10647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60589452	Eh
Final Single Point Energy	-1253.62322808
CPCM Dielectric	-0.02762487	Eh
Nuclear Repulsion	2071.95873351	Eh
Dispersion correction	-0.017333562	Eh

Report data

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