triflumizole_E_CONF57_gas

Title:	triflumizole_E_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211682
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_CONF57_gas
Cl	-4.478734	2.027959	-0.257460
F	-1.947240	-1.774731	2.100040
F	-0.935300	-2.710989	0.452832
F	0.145143	-1.415764	1.786921
O	1.452163	2.015854	-0.139967
N	2.891958	-1.210242	-1.136815
N	0.703365	-0.699806	-0.892889
N	3.804362	-3.173487	-1.574097
C	1.886711	-0.275609	-0.864611
C	2.410436	1.123661	-0.573919
C	1.184947	1.968978	1.249328
C	-0.474178	0.000545	-0.722182
C	0.016389	2.878807	1.559794
C	-1.370219	-0.410105	0.273618
C	-0.870480	1.011216	-1.596995
C	-2.596091	0.225232	0.420875
C	4.248969	-0.993641	-1.295560
C	-0.356628	2.819178	3.033628
C	2.696944	-2.556722	-1.321143
C	-1.025017	-1.578259	1.152413
C	-2.098695	1.626723	-1.466598
C	-2.952859	1.242975	-0.444538
C	4.779785	-2.211817	-1.565038
H	2.843553	1.517145	-1.501070
H	3.239201	1.032506	0.143981
H	2.076816	2.286188	1.809781
H	0.954060	0.947976	1.574087
H	0.265200	3.903267	1.272884
H	-0.839764	2.580381	0.951959
H	-0.206204	1.311622	-2.395219
H	-3.283356	-0.074885	1.198368
H	4.710693	-0.025409	-1.219590
H	-0.653067	1.810741	3.326364
H	0.473168	3.119840	3.675283
H	-1.193858	3.481024	3.250575
H	1.717660	-2.998517	-1.238737
H	-2.387103	2.411855	-2.151637
H	5.813404	-2.452688	-1.754330

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	1.726121
F2	C20	1.336822
F3	C20	1.334369
F4	C20	1.340999
O5	C11	1.415536
O5	C10	1.379351
N6	C9	1.399341
N6	C17	1.383327
N6	C19	1.372959
N7	C12	1.380666
N7	C9	1.257398
N8	C23	1.369796
N8	C19	1.292579
C9	C10	1.522086
C10	H25	1.100246
C10	H24	1.096371
C11	C13	1.513177
C11	H26	1.100073
C11	H27	1.096003
C12	C14	1.401121
C12	C15	1.394205
C13	C18	1.521474
C13	H28	1.092585
C13	H29	1.091567
C14	C20	1.502008
C14	C16	1.388560
C15	C21	1.379987
C15	H30	1.081049
C16	C22	1.382760
C16	H31	1.080231
C17	C23	1.355853
C17	H32	1.075376
C18	H34	1.091183
C18	H33	1.091108
C18	H35	1.089064
C19	H36	1.077484
C21	C22	1.386169
C21	H37	1.081152
C23	H38	1.078062

Total SCF energy

	Value	Units
Total Energy	-1579.95304048	Eh
Nuclear Repulsion	2207.79633593	Eh
Electronic Energy	-3787.74937641	Eh
One Electron Energy	-6557.44626299	Eh
Two Electron Energy	2769.69688658	Eh
Potential Energy	-3154.90069159	Eh
Kinetic Energy	1574.94765111	Eh
Virial Ratio	2.00317813
Dispersion correction	-0.021347280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.43228	-20.75553	0.67675
y	20.48143	-18.62170	1.85973
z	2.76866	-2.76964	-0.00097
μ [Debye]			5.03032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95304048	Eh
Final Single Point Energy	-1579.97438776
Nuclear Repulsion	2207.79633593	Eh
Dispersion correction	-0.021347280	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License