triflumizole_E_CONF56_octanol

Title:	triflumizole_E_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211528
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF56_octanol
Cl	-4.473004	2.004037	-0.461097
F	-0.977041	-2.754981	0.310176
F	0.038743	-1.509746	1.737167
F	-2.066375	-1.863214	1.931402
O	1.383765	2.023844	0.001857
N	2.966248	-1.125332	-1.026529
N	0.754279	-0.687323	-0.864910
N	3.959501	-3.040730	-1.480660
C	1.921411	-0.223076	-0.776425
C	2.390033	1.178673	-0.435357
C	1.082386	1.924385	1.383018
C	-0.441044	-0.003158	-0.750193
C	-0.113524	2.800031	1.686850
C	-1.393666	-0.445916	0.176838
C	-0.790633	1.027425	-1.622927
C	-2.630702	0.180227	0.271142
C	4.320055	-0.861362	-1.099674
C	-0.533708	2.683385	3.142947
C	2.818541	-2.463194	-1.269974
C	-1.097184	-1.637524	1.037805
C	-2.026611	1.636920	-1.547657
C	-2.934521	1.221428	-0.585343
C	4.905337	-2.050467	-1.384515
H	2.828421	1.612273	-1.340489
H	3.199892	1.101916	0.301733
H	1.950934	2.240468	1.976826
H	0.869059	0.887474	1.666771
H	0.124611	3.839811	1.447806
H	-0.945998	2.508426	1.042461
H	-0.086339	1.349910	-2.377519
H	-3.362157	-0.141460	0.998543
H	4.744879	0.117055	-0.961461
H	-0.830625	1.662684	3.390851
H	0.272333	2.967569	3.821449
H	-1.384085	3.331134	3.355516
H	1.851386	-2.937736	-1.264087
H	-2.272578	2.438818	-2.230232
H	5.956122	-2.249384	-1.523133

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	1.730562
F2	C20	1.338876
F3	C20	1.340061
F4	C20	1.337454
O5	C11	1.417155
O5	C10	1.384935
N6	C9	1.402962
N6	C17	1.381240
N6	C19	1.367830
N7	C12	1.382042
N7	C9	1.259187
N8	C23	1.372760
N8	C19	1.296042
C9	C10	1.516850
C10	H25	1.097754
C10	H24	1.095197
C11	C13	1.513034
C11	H26	1.098586
C11	H27	1.095997
C12	C14	1.401039
C12	C15	1.394983
C13	C18	1.519993
C13	H28	1.093157
C13	H29	1.092375
C14	C20	1.499698
C14	C16	1.389679
C15	C21	1.380142
C15	H30	1.081405
C16	C22	1.382017
C16	H31	1.080565
C17	C23	1.355603
C17	H32	1.075583
C18	H33	1.091534
C18	H34	1.091250
C18	H35	1.089911
C19	H36	1.077318
C21	C22	1.386716
C21	H37	1.081411
C23	H38	1.078393

Solvation input


CPCM Dielectric	-0.02528676Eh
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	-1579.97644998	Eh
Nuclear Repulsion	2206.10287742	Eh
Electronic Energy	-3786.07932740	Eh
One Electron Energy	-6554.17427042	Eh
Two Electron Energy	2768.09494302	Eh
Potential Energy	-3154.90127474	Eh
Kinetic Energy	1574.92482476	Eh
Virial Ratio	2.00320753
Dispersion correction	-0.021256276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17439	-20.14997	1.02441
y	20.63218	-18.07467	2.55752
z	4.73125	-4.62428	0.10697
μ [Debye]			7.00806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97644998	Eh
Final Single Point Energy	-1579.99770626
CPCM Dielectric	-0.02528676	Eh
Nuclear Repulsion	2206.10287742	Eh
Dispersion correction	-0.021256276	Eh

Report data

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