bixafen_CONF43_octanol

Title:	bixafen_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423315
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF43_octanol
Cl	-0.277453	2.790617	2.557472
Cl	1.305760	4.998035	0.966824
F	5.266348	-3.068236	0.121784
F	-4.153514	-3.411976	-0.178580
F	-3.333624	-3.052727	-2.169401
O	-1.142207	-2.947067	-0.008010
N	0.149004	-1.164605	-0.585576
N	-3.547511	0.833033	-0.262418
N	-4.320422	-0.168905	-0.655077
C	2.451341	-0.807746	0.030997
C	1.434044	-1.686159	-0.373181
C	-2.202637	-0.883160	-0.411216
C	2.177749	0.625315	0.280938
C	-3.531950	-1.218410	-0.740067
C	-1.035663	-1.775553	-0.317376
C	-2.271900	0.461416	-0.107366
C	3.750349	-1.283126	0.177391
C	1.734997	-3.026707	-0.599686
C	1.217376	1.012077	1.212637
C	2.876755	1.610434	-0.410768
C	4.012873	-2.618653	-0.041064
C	3.024495	-3.500986	-0.422386
C	-4.110042	-2.508799	-1.194097
C	-4.120085	2.134388	-0.005640
C	0.945470	2.353160	1.425394
C	2.614344	2.951748	-0.190520
C	1.641944	3.329957	0.721166
H	0.107596	-0.212189	-0.915023
H	-1.518147	1.161180	0.217437
H	4.544626	-0.616111	0.487823
H	0.971717	-3.710025	-0.936786
H	0.682855	0.266614	1.787316
H	3.623436	1.333467	-1.143380
H	-5.121436	-2.378882	-1.582505
H	3.252325	-4.543995	-0.597884
H	-4.768015	2.095746	0.868245
H	-3.319319	2.845339	0.177285
H	-4.695196	2.459141	-0.867931
H	3.159655	3.706789	-0.740041

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.722936
Cl2	C27	1.719259
F3	C21	1.341583
F4	C23	1.359740
F5	C23	1.360110
O6	C15	1.216349
N7	H28	1.008636
N7	C15	1.359641
N7	C11	1.403017
N8	C24	1.444749
N8	C16	1.337656
N8	N9	1.324935
N9	C14	1.315436
C10	C11	1.403518
C10	C17	1.390985
C10	C13	1.480198
C11	C18	1.392460
C12	C15	1.472073
C12	C14	1.409826
C12	C16	1.380220
C13	C19	1.392826
C13	C20	1.391950
C14	C23	1.485072
C16	H29	1.078569
C17	H30	1.082660
C17	C21	1.378504
C18	C22	1.385345
C18	H31	1.078497
C19	H32	1.082443
C19	C25	1.384811
C20	C26	1.384374
C20	H33	1.082111
C21	C22	1.378698
C22	H35	1.081931
C23	H34	1.091172
C24	H37	1.086342
C24	H36	1.088569
C24	H38	1.086169
C25	C27	1.391095
C26	H39	1.081399
C26	C27	1.385560

Solvation input


CPCM Dielectric	-0.03504145Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.72755848	Eh
Nuclear Repulsion	2739.43398718	Eh
Electronic Energy	-4892.16154566	Eh
One Electron Energy	-8405.70127215	Eh
Two Electron Energy	3513.53972649	Eh
Potential Energy	-4299.37529324	Eh
Kinetic Energy	2146.64773476	Eh
Virial Ratio	2.00283224
Dispersion correction	-0.021276140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16174	2.84029	0.67856
y	0.79772	2.55561	3.35333
z	-6.37642	5.60060	-0.77582
μ [Debye]			8.91703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72755848	Eh
Final Single Point Energy	-2152.74883462
CPCM Dielectric	-0.03504145	Eh
Nuclear Repulsion	2739.43398718	Eh
Dispersion correction	-0.021276140	Eh

Report data

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