bixafen_CONF7_octanol

Title:	bixafen_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423309
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_CONF7_octanol
Cl	1.956117	3.187762	-2.505432
Cl	0.992840	4.737178	0.058152
F	4.897918	-3.321386	0.423898
F	-1.405976	1.133320	-0.580774
F	-1.838347	1.071910	1.558575
O	-1.527488	-3.433080	0.949038
N	-0.348242	-1.626880	0.233792
N	-4.908183	-1.383499	-0.136163
N	-4.461472	-0.138360	-0.076215
C	2.007346	-1.158886	0.293108
C	0.968343	-2.102186	0.335527
C	-2.763344	-1.582065	0.252140
C	1.733333	0.297714	0.228641
C	-3.168400	-0.230098	0.151908
C	-1.496725	-2.291185	0.518732
C	-3.940218	-2.280781	0.062374
C	3.331057	-1.580254	0.310814
C	1.291555	-3.457406	0.419338
C	1.932317	0.990922	-0.959462
C	1.301310	0.989509	1.355684
C	3.615415	-2.926199	0.396415
C	2.613941	-3.869830	0.456436
C	-2.421986	1.038050	0.331605
C	-6.305533	-1.636285	-0.397339
C	1.704885	2.356687	-1.018748
C	1.081327	2.353850	1.300101
C	1.279919	3.041219	0.113676
H	-0.436425	-0.706269	-0.169002
H	-4.129003	-3.341696	0.046793
H	4.132248	-0.853106	0.275003
H	0.520284	-4.208183	0.443209
H	2.262195	0.465418	-1.846061
H	1.146608	0.465085	2.289123
H	-3.066752	1.909245	0.216788
H	2.851028	-4.923608	0.520565
H	-6.578899	-1.257247	-1.379759
H	-6.482602	-2.706944	-0.367298
H	-6.919147	-1.152734	0.359489
H	0.755186	2.887734	2.181979

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	1.721637
Cl2	C27	1.720981
F3	C21	1.342290
F4	C23	1.368864
F5	C23	1.359131
O6	C15	1.220669
N7	C15	1.357021
N7	H28	1.008734
N7	C11	1.403446
N8	N9	1.324204
N8	C24	1.443849
N8	C16	1.334724
N9	C14	1.316241
C10	C13	1.483551
C10	C17	1.389272
C10	C11	1.403973
C11	C18	1.395748
C12	C15	1.475888
C12	C16	1.381755
C12	C14	1.414896
C13	C20	1.391205
C13	C19	1.389864
C14	C23	1.482439
C16	H29	1.077693
C17	C21	1.378316
C17	H30	1.082559
C18	C22	1.385704
C18	H31	1.076613
C19	C25	1.385841
C19	H32	1.082142
C20	C26	1.383079
C20	H33	1.081786
C21	C22	1.377313
C22	H35	1.082022
C23	H34	1.089902
C24	H37	1.085618
C24	H36	1.087910
C24	H38	1.087719
C25	C27	1.389807
C26	H39	1.081253
C26	C27	1.385467

Solvation input


CPCM Dielectric	-0.02710458Eh
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	-2152.72869641	Eh
Nuclear Repulsion	2793.94562997	Eh
Electronic Energy	-4946.67432638	Eh
One Electron Energy	-8515.91627574	Eh
Two Electron Energy	3569.24194937	Eh
Potential Energy	-4299.37035913	Eh
Kinetic Energy	2146.64166272	Eh
Virial Ratio	2.00283561
Dispersion correction	-0.022068005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.42089	17.98778	-2.43311
y	-22.29851	21.81349	-0.48501
z	4.30241	-4.64533	-0.34292
μ [Debye]			6.36611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72869641	Eh
Final Single Point Energy	-2152.75076442
CPCM Dielectric	-0.02710458	Eh
Nuclear Repulsion	2793.94562997	Eh
Dispersion correction	-0.022068005	Eh

Report data

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