triflumizole_E_CONF85_gas

Title:	triflumizole_E_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211664
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_CONF85_gas
Cl	-4.360927	2.210794	-0.358274
F	-0.154424	-1.681032	1.652078
F	-2.258677	-2.079969	1.523018
F	-0.944399	-2.724354	-0.050918
O	1.120464	1.037919	1.390771
N	2.903715	-1.362481	-0.735469
N	0.794092	-0.581432	-0.970214
N	4.881389	-2.344079	-0.848156
C	1.846581	-0.564964	-0.285103
C	2.135254	0.185372	1.005819
C	1.255967	2.369569	0.943760
C	-0.394334	0.087737	-0.741200
C	0.082698	3.178702	1.451145
C	-1.402472	-0.428723	0.082855
C	-0.671081	1.231410	-1.489278
C	-2.617237	0.231492	0.195832
C	2.877683	-2.178250	-1.848193
C	0.128847	4.610132	0.938102
C	4.150176	-1.516740	-0.178262
C	-1.191143	-1.727442	0.803064
C	-1.880054	1.890364	-1.374641
C	-2.848330	1.393314	-0.518976
C	4.098937	-2.763879	-1.893722
H	3.091849	0.715545	0.893156
H	2.280769	-0.559762	1.794937
H	1.294092	2.417585	-0.153551
H	2.200104	2.797313	1.312522
H	-0.845540	2.699996	1.133180
H	0.083631	3.168604	2.543523
H	0.079151	1.597782	-2.177255
H	-3.395140	-0.156484	0.837227
H	2.005489	-2.254123	-2.471304
H	1.041723	5.122444	1.246533
H	0.083528	4.644190	-0.151823
H	-0.713177	5.187880	1.316547
H	4.463099	-1.004773	0.717859
H	-2.069510	2.782564	-1.955513
H	4.465573	-3.469860	-2.620976

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	1.726861
F2	C20	1.340808
F3	C20	1.335005
F4	C20	1.335665
O5	C11	1.411195
O5	C10	1.380153
N6	C9	1.398712
N6	C17	1.379968
N6	C19	1.374023
N7	C12	1.382965
N7	C9	1.255938
N8	C23	1.371740
N8	C19	1.291480
C9	C10	1.520794
C10	H24	1.099477
C10	H25	1.095037
C11	C13	1.512844
C11	H27	1.100157
C11	H26	1.099023
C12	C14	1.400764
C12	C15	1.394345
C13	C18	1.521294
C13	H29	1.092425
C13	H28	1.091736
C14	C20	1.500011
C14	C16	1.387192
C15	C21	1.381658
C15	H30	1.081845
C16	C22	1.383541
C16	H31	1.080299
C17	C23	1.355174
C17	H32	1.074591
C18	H34	1.091398
C18	H33	1.091300
C18	H35	1.089044
C19	H36	1.078454
C21	C22	1.384478
C21	H37	1.081354
C23	H38	1.077836

Total SCF energy

	Value	Units
Total Energy	-1579.95340799	Eh
Nuclear Repulsion	2206.27789871	Eh
Electronic Energy	-3786.23130669	Eh
One Electron Energy	-6554.37259595	Eh
Two Electron Energy	2768.14128926	Eh
Potential Energy	-3154.90300052	Eh
Kinetic Energy	1574.94959254	Eh
Virial Ratio	2.00317713
Dispersion correction	-0.021096753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.20091	-21.99074	0.21017
y	25.03721	-23.56973	1.46748
z	-0.29599	0.25477	-0.04122
μ [Debye]			3.76956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95340799	Eh
Final Single Point Energy	-1579.97450474
Nuclear Repulsion	2206.27789871	Eh
Dispersion correction	-0.021096753	Eh

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