Benzpyrimoxan_CONF50_octanol

Title:	Benzpyrimoxan_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352210
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_CONF50_octanol
F	-5.308139	1.322091	-1.795273
F	-4.739053	2.737359	-0.283456
F	-6.049016	1.106960	0.213371
O	3.160660	0.720897	1.371918
O	4.206234	0.961677	-0.676542
O	0.834749	-1.130514	0.470994
N	1.923662	-3.104754	0.076726
N	4.183307	-3.110187	-0.597870
C	3.099905	0.452420	-0.001445
C	4.348905	2.768233	0.915579
C	3.182829	2.117280	1.637080
C	4.298120	2.374265	-0.548924
C	3.083003	-1.039438	-0.153936
C	1.934233	-1.790139	0.136004
C	4.186706	-1.776708	-0.520502
C	-0.374159	-1.855044	0.697918
C	-1.532037	-0.945396	0.420748
C	-2.600783	-0.889026	1.304136
C	-1.589623	-0.203567	-0.757473
C	-3.778706	0.594703	-0.168202
C	-3.723611	-0.126619	1.014831
C	-2.702232	0.563049	-1.050578
C	3.049921	-3.701697	-0.288620
C	-4.969485	1.434110	-0.504016
H	2.182326	0.900852	-0.422453
H	4.294144	3.854277	1.013272
H	5.293511	2.443331	1.359194
H	2.235394	2.574869	1.321074
H	3.261087	2.231509	2.718492
H	5.196671	2.681528	-1.083621
H	3.438690	2.849710	-1.040878
H	-0.395217	-2.218458	1.727780
H	-0.424959	-2.725565	0.041626
H	5.119463	-1.285892	-0.769383
H	-2.567002	-1.450738	2.229526
H	-0.769309	-0.229964	-1.463917
H	-4.542654	-0.110678	1.721051
H	-2.724057	1.125077	-1.975643
H	3.026655	-4.784327	-0.333523

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	1.339619
F2	C24	1.341717
F3	C24	1.336809
O4	C9	1.400677
O4	C11	1.421509
O5	C12	1.421314
O5	C9	1.392502
O6	C14	1.325213
O6	C16	1.427549
N7	C14	1.315993
N7	C23	1.326001
N8	C15	1.335726
N8	C23	1.315326
C9	C13	1.499726
C9	H25	1.104667
C10	H26	1.091803
C10	C12	1.517419
C10	H27	1.092994
C10	C11	1.517905
C11	H29	1.090241
C11	H28	1.098581
C12	H31	1.098493
C12	H30	1.089819
C13	C14	1.402601
C13	C15	1.376989
C15	H34	1.082995
C16	H32	1.092304
C16	H33	1.091378
C16	C17	1.498320
C17	C19	1.393496
C17	C18	1.387721
C18	H35	1.083055
C18	C21	1.387698
C19	C22	1.382573
C19	H36	1.082901
C20	C21	1.386690
C20	C24	1.495102
C20	C22	1.392259
C21	H37	1.081588
C22	H38	1.082634
C23	H39	1.083811

Solvation input


CPCM Dielectric	-0.02691357Eh
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	-1253.60606835	Eh
Nuclear Repulsion	2039.67656298	Eh
Electronic Energy	-3293.28263133	Eh
One Electron Energy	-5770.40757691	Eh
Two Electron Energy	2477.12494558	Eh
Potential Energy	-2502.32381145	Eh
Kinetic Energy	1248.71774310	Eh
Virial Ratio	2.00391468
Dispersion correction	-0.016328355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.13490	-36.08416	0.05074
y	0.62964	0.42380	1.05344
z	6.25276	-5.82308	0.42968
μ [Debye]			2.89467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60606835	Eh
Final Single Point Energy	-1253.6223967
CPCM Dielectric	-0.02691357	Eh
Nuclear Repulsion	2039.67656298	Eh
Dispersion correction	-0.016328355	Eh

Report data

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