bixafen_CONF10_water

Title:	bixafen_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423306
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_CONF10_water
Cl	0.732196	3.428598	1.831200
Cl	1.220285	4.627192	-1.031902
F	4.937739	-3.412035	0.419726
F	-1.281755	0.966719	-1.260965
F	-1.647664	1.346968	0.856424
O	-1.399095	-3.136965	1.207095
N	-0.256883	-1.623984	-0.039970
N	-4.814344	-1.325819	-0.195138
N	-4.350654	-0.102730	-0.408701
C	2.113760	-1.201712	-0.005371
C	1.052236	-2.106699	0.128187
C	-2.658881	-1.482886	0.144140
C	1.875840	0.239521	-0.260350
C	-3.049279	-0.172783	-0.218121
C	-1.388058	-2.143536	0.493313
C	-3.849414	-2.181573	0.150987
C	3.425334	-1.653216	0.082293
C	1.332668	-3.454312	0.351892
C	1.444172	1.069138	0.766749
C	2.099861	0.778765	-1.523227
C	3.668179	-2.988136	0.324386
C	2.640819	-3.896779	0.460432
C	-2.273073	1.084523	-0.322010
C	-6.227971	-1.618051	-0.305676
C	1.248652	2.420665	0.536629
C	1.895650	2.127478	-1.757435
C	1.469533	2.951647	-0.728247
H	-0.348340	-0.804428	-0.620679
H	-4.054881	-3.218466	0.361213
H	4.247742	-0.957591	-0.023283
H	0.539102	-4.179230	0.425363
H	1.272700	0.666541	1.755908
H	2.431403	0.144316	-2.334224
H	-2.899684	1.933144	-0.593563
H	2.848123	-4.944049	0.634583
H	-6.728918	-0.753747	-0.727430
H	-6.381824	-2.472338	-0.959194
H	-6.649251	-1.833864	0.673103
H	2.068707	2.540248	-2.741614

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	1.720049
Cl2	C27	1.720983
F3	C21	1.341850
F4	C23	1.370484
F5	C23	1.359677
O6	C15	1.223318
N7	C15	1.354209
N7	H28	1.008593
N7	C11	1.405376
N8	N9	1.325354
N8	C16	1.335368
N8	C24	1.447743
N9	C14	1.317120
C10	C17	1.389880
C10	C11	1.401311
C10	C13	1.482826
C11	C18	1.394542
C12	C14	1.414218
C12	C16	1.380427
C12	C15	1.474236
C13	C19	1.389077
C13	C20	1.391340
C14	C23	1.481252
C16	H29	1.077756
C17	C21	1.378258
C17	H30	1.082310
C18	C22	1.385214
C18	H31	1.077335
C19	C25	1.384850
C19	H32	1.081630
C20	H33	1.081740
C20	C26	1.384046
C21	C22	1.378263
C22	H35	1.081701
C23	H34	1.089284
C24	H37	1.086537
C24	H38	1.087226
C24	H36	1.084364
C25	C27	1.389475
C26	C27	1.385662
C26	H39	1.081173

Solvation input


CPCM Dielectric	-0.03340117Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.71843051	Eh
Nuclear Repulsion	2818.30928368	Eh
Electronic Energy	-4971.02771419	Eh
One Electron Energy	-8565.03634336	Eh
Two Electron Energy	3594.00862917	Eh
Potential Energy	-4299.36859838	Eh
Kinetic Energy	2146.65016787	Eh
Virial Ratio	2.00282685
Dispersion correction	-0.022413112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.32479	15.20190	-2.12288
y	-23.03319	22.25807	-0.77512
z	-5.17036	3.45003	-1.72033
μ [Debye]			7.21932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.71843051	Eh
Final Single Point Energy	-2152.74084362
CPCM Dielectric	-0.03340117	Eh
Nuclear Repulsion	2818.30928368	Eh
Dispersion correction	-0.022413112	Eh

Report data

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