triflumizole_E_CONF230_gas

Title:	triflumizole_E_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211737
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_CONF230_gas
Cl	-5.000361	1.703751	-0.110933
F	-2.496792	-2.457906	1.608938
F	-1.180330	-2.996578	-0.000399
F	-0.443212	-1.823207	1.646719
O	2.276129	1.650508	0.276174
N	2.531233	-1.051957	-0.769759
N	0.293899	-0.735449	-0.991753
N	3.835137	-2.475302	-1.843161
C	1.355937	-0.410570	-0.393455
C	1.472879	0.599167	0.722016
C	2.480800	2.641140	1.256694
C	-0.932008	-0.142579	-0.727081
C	3.396371	3.713361	0.704608
C	-1.867555	-0.749165	0.119334
C	-1.283884	1.038476	-1.376049
C	-3.117108	-0.175616	0.306413
C	3.808455	-0.876046	-0.268644
C	3.643225	4.814211	1.726252
C	2.625935	-2.039102	-1.721605
C	-1.501378	-2.013755	0.838499
C	-2.528841	1.610210	-1.189911
C	-3.442922	0.999493	-0.347663
C	4.583046	-1.759109	-0.942777
H	1.895442	0.103409	1.609910
H	0.470208	0.944439	1.000399
H	2.923917	2.198255	2.162412
H	1.520649	3.083725	1.561363
H	4.344418	3.259663	0.406082
H	2.953192	4.135024	-0.200412
H	-0.569562	1.501837	-2.043252
H	-3.842050	-0.636175	0.961959
H	4.052200	-0.145331	0.479901
H	2.713760	5.303342	2.021668
H	4.112794	4.424818	2.631001
H	4.301702	5.582423	1.323012
H	1.761461	-2.379445	-2.267248
H	-2.786453	2.527970	-1.700357
H	5.643479	-1.920381	-0.835453

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	1.725583
F2	C20	1.334802
F3	C20	1.331451
F4	C20	1.345081
O5	C11	1.408780
O5	C10	1.396175
N6	C9	1.390792
N6	C17	1.383241
N6	C19	1.374567
N7	C12	1.387225
N7	C9	1.261520
N8	C23	1.372221
N8	C19	1.291207
C9	C10	1.509145
C10	H24	1.101223
C10	H25	1.096385
C11	C13	1.514175
C11	H26	1.101283
C11	H27	1.100270
C12	C14	1.399862
C12	C15	1.392791
C13	C18	1.522026
C13	H28	1.092590
C13	H29	1.092368
C14	C20	1.500157
C14	C16	1.387566
C15	C21	1.382550
C15	H30	1.081720
C16	C22	1.383782
C16	H31	1.080461
C17	C23	1.354344
C17	H32	1.074093
C18	H34	1.091189
C18	H33	1.091066
C18	H35	1.089194
C19	H36	1.077439
C21	C22	1.384883
C21	H37	1.081297
C23	H38	1.077982

Total SCF energy

	Value	Units
Total Energy	-1579.95699362	Eh
Nuclear Repulsion	2118.32631359	Eh
Electronic Energy	-3698.28330721	Eh
One Electron Energy	-6378.30182531	Eh
Two Electron Energy	2680.01851810	Eh
Potential Energy	-3154.90360932	Eh
Kinetic Energy	1574.94661570	Eh
Virial Ratio	2.00318130
Dispersion correction	-0.017730521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.03174	-37.85901	0.17273
y	30.59150	-28.63258	1.95892
z	3.68816	-2.74881	0.93935
μ [Debye]			5.53948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95699362	Eh
Final Single Point Energy	-1579.97472414
Nuclear Repulsion	2118.32631359	Eh
Dispersion correction	-0.017730521	Eh

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