triflumizole_E_CONF374_octanol

Title:	triflumizole_E_CONF374_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432859
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF374_octanol
Cl	-5.309503	1.187945	-0.440326
F	-1.909887	-1.452729	2.395660
F	-0.724812	-2.517069	0.955811
F	-0.014022	-0.658793	1.772001
O	2.220202	1.205141	0.644581
N	2.444665	-0.872520	-1.224591
N	0.176793	-0.840816	-1.185896
N	3.790492	-2.544775	-1.727201
C	1.244585	-0.206698	-0.965991
C	1.362033	1.205212	-0.456247
C	2.390648	2.487755	1.213448
C	-1.086019	-0.305303	-0.964114
C	3.447887	2.414303	2.293964
C	-1.781848	-0.542932	0.227538
C	-1.722876	0.399070	-1.982768
C	-3.079908	-0.077254	0.386800
C	3.714383	-0.338280	-1.328347
C	3.628754	3.757413	2.984284
C	2.563619	-2.212383	-1.479840
C	-1.111899	-1.294733	1.336720
C	-3.015835	0.863873	-1.827477
C	-3.687775	0.620867	-0.641121
C	4.518665	-1.382134	-1.642457
H	0.363830	1.578987	-0.200253
H	1.731277	1.846393	-1.271512
H	1.439710	2.844990	1.633115
H	2.691079	3.211101	0.442147
H	3.165621	1.656038	3.029135
H	4.394513	2.092449	1.852055
H	-1.199762	0.572346	-2.913831
H	-3.622725	-0.252325	1.304959
H	3.934718	0.704339	-1.187393
H	3.909859	4.539508	2.276277
H	2.712743	4.078087	3.483691
H	4.412094	3.706407	3.740750
H	1.713205	-2.873916	-1.455073
H	-3.491257	1.408384	-2.631893
H	5.583710	-1.363456	-1.811659

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	C22	1.729710
F2	C20	1.335328
F3	C20	1.337547
F4	C20	1.341351
O5	C11	1.413421
O5	C10	1.395807
N6	C17	1.381435
N6	C19	1.369137
N6	C9	1.396562
N7	C9	1.261207
N7	C12	1.389480
N8	C23	1.374464
N8	C19	1.294948
C9	C10	1.505697
C10	H24	1.096198
C10	H25	1.100959
C11	C13	1.513494
C11	H27	1.099270
C11	H26	1.099100
C12	C14	1.400243
C12	C15	1.392618
C13	C18	1.520920
C13	H29	1.093149
C13	H28	1.093214
C14	C16	1.388229
C14	C20	1.498106
C15	H30	1.081920
C15	C21	1.382715
C16	C22	1.383292
C16	H31	1.080887
C17	H32	1.074928
C17	C23	1.354683
C18	H35	1.090167
C18	H34	1.091474
C18	H33	1.091772
C19	H36	1.077703
C21	C22	1.384917
C21	H37	1.081482
C23	H38	1.078563

Solvation input


CPCM Dielectric	-0.02515780Eh
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	-1579.97844996	Eh
Nuclear Repulsion	2136.48667071	Eh
Electronic Energy	-3716.46512067	Eh
One Electron Energy	-6415.01318965	Eh
Two Electron Energy	2698.54806898	Eh
Potential Energy	-3154.90162701	Eh
Kinetic Energy	1574.92317705	Eh
Virial Ratio	2.00320985
Dispersion correction	-0.017946662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.57343	-35.78742	-0.21399
y	24.89781	-21.77508	3.12273
z	1.55206	-2.01875	-0.46670
μ [Debye]			8.04390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97844996	Eh
Final Single Point Energy	-1579.99639662
CPCM Dielectric	-0.0251578	Eh
Nuclear Repulsion	2136.48667071	Eh
Dispersion correction	-0.017946662	Eh

Report data

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