triflumizole_E_CONF375_gas

Title:	triflumizole_E_CONF375_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211696
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_CONF375_gas
Cl	-5.230814	1.306060	-0.352704
F	-1.895442	-1.462353	2.424961
F	-0.751749	-2.547610	0.965410
F	0.021004	-0.718414	1.795379
O	2.265360	1.240835	0.597402
N	2.461125	-0.898930	-1.242775
N	0.194675	-0.858694	-1.155445
N	3.773614	-2.574837	-1.832547
C	1.273142	-0.231752	-0.964877
C	1.394465	1.195582	-0.487295
C	2.398126	2.529765	1.149118
C	-1.057660	-0.308141	-0.927334
C	3.389083	2.484335	2.293124
C	-1.751397	-0.537794	0.266991
C	-1.689508	0.414049	-1.937279
C	-3.033904	-0.037068	0.437384
C	3.742302	-0.385597	-1.337910
C	3.561789	3.853209	2.935543
C	2.559105	-2.233457	-1.558487
C	-1.094673	-1.322964	1.364868
C	-2.967388	0.913894	-1.767764
C	-3.635337	0.688149	-0.576313
C	4.521066	-1.431125	-1.704301
H	0.395181	1.564980	-0.226365
H	1.749176	1.819569	-1.324936
H	1.424158	2.894891	1.507535
H	2.740113	3.243552	0.383113
H	3.046632	1.760666	3.035862
H	4.350483	2.120928	1.922515
H	-1.170448	0.568377	-2.873956
H	-3.572794	-0.206183	1.358415
H	3.984615	0.638955	-1.126915
H	4.279928	3.813601	3.753395
H	3.924669	4.591490	2.218573
H	2.621847	4.226044	3.345225
H	1.694729	-2.876702	-1.555171
H	-3.441406	1.474125	-2.561809
H	5.584741	-1.429591	-1.879559

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	1.725503
F2	C20	1.335836
F3	C20	1.333012
F4	C20	1.339983
O5	C11	1.408317
O5	C10	1.391788
N6	C9	1.390560
N6	C17	1.383465
N6	C19	1.374859
N7	C12	1.386898
N7	C9	1.261928
N8	C23	1.372301
N8	C19	1.291000
C9	C10	1.509995
C10	H25	1.103097
C10	H24	1.096863
C11	C13	1.514203
C11	H27	1.101458
C11	H26	1.100179
C12	C14	1.400151
C12	C15	1.393119
C13	C18	1.521955
C13	H29	1.092568
C13	H28	1.092076
C14	C20	1.501037
C14	C16	1.387294
C15	C21	1.382591
C15	H30	1.081945
C16	C22	1.383923
C16	H31	1.080417
C17	C23	1.354195
C17	H32	1.073751
C18	H34	1.091232
C18	H35	1.091025
C18	H33	1.089116
C19	H36	1.077460
C21	C22	1.384439
C21	H37	1.081230
C23	H38	1.078018

Total SCF energy

	Value	Units
Total Energy	-1579.95524814	Eh
Nuclear Repulsion	2134.50400157	Eh
Electronic Energy	-3714.45924970	Eh
One Electron Energy	-6410.85919993	Eh
Two Electron Energy	2696.39995022	Eh
Potential Energy	-3154.90347736	Eh
Kinetic Energy	1574.94822923	Eh
Virial Ratio	2.00317916
Dispersion correction	-0.017832054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.13347	-35.15464	-0.02118
y	25.12307	-22.87273	2.25034
z	1.01436	-1.17556	-0.16120
μ [Debye]			5.73481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95524814	Eh
Final Single Point Energy	-1579.97308019
Nuclear Repulsion	2134.50400157	Eh
Dispersion correction	-0.017832054	Eh

Report data

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