triflumizole_E_CONF2_water

Title:	triflumizole_E_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211439
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_CONF2_water
Cl	-4.963973	1.749106	0.018626
F	-2.634851	-2.756499	0.924215
F	-1.140691	-2.882054	-0.610687
F	-0.602891	-2.218976	1.362303
O	2.391466	1.264894	1.687538
N	2.653088	-0.846284	-0.327428
N	0.452721	-0.463496	-0.724108
N	4.751805	-1.528767	-0.263469
C	1.427502	-0.308913	0.068274
C	1.373072	0.340194	1.435830
C	2.222399	2.548443	1.105237
C	-0.808238	0.067678	-0.475952
C	2.740818	2.663871	-0.318541
C	-1.842219	-0.727642	0.031813
C	-1.090408	1.385065	-0.829052
C	-3.119702	-0.206588	0.185340
C	2.932191	-1.379393	-1.571294
C	2.718683	4.114590	-0.777618
C	3.799326	-0.966548	0.412901
C	-1.559779	-2.145166	0.422857
C	-2.360336	1.909775	-0.673965
C	-3.369149	1.107361	-0.168231
C	4.219718	-1.789112	-1.506207
H	1.462426	-0.452403	2.184413
H	0.384594	0.790049	1.570628
H	2.780151	3.236206	1.744926
H	1.168236	2.851187	1.155777
H	3.761474	2.275242	-0.363845
H	2.142710	2.061712	-1.008167
H	-0.306376	2.005146	-1.243772
H	-3.921465	-0.813079	0.582131
H	2.205176	-1.412293	-2.362300
H	1.710204	4.530695	-0.744569
H	3.353981	4.738097	-0.146470
H	3.077824	4.207833	-1.802012
H	3.880180	-0.644297	1.436120
H	-2.554841	2.936306	-0.951874
H	4.800763	-2.255323	-2.285077

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	1.729224
F2	C20	1.334492
F3	C20	1.336732
F4	C20	1.342997
O5	C11	1.419562
O5	C10	1.398411
N6	C9	1.395496
N6	C17	1.381777
N6	C19	1.369822
N7	C12	1.390592
N7	C9	1.265687
N8	C23	1.376697
N8	C19	1.296450
C9	C10	1.514765
C10	H25	1.094362
C10	H24	1.093879
C11	C13	1.519614
C11	H27	1.097938
C11	H26	1.092386
C12	C14	1.399813
C12	C15	1.392770
C13	C18	1.521784
C13	H29	1.093578
C13	H28	1.093080
C14	C20	1.497352
C14	C16	1.388175
C15	C21	1.382783
C15	H30	1.082220
C16	C22	1.383365
C16	H31	1.080786
C17	C23	1.352713
C17	H32	1.074860
C18	H33	1.091451
C18	H34	1.091198
C18	H35	1.089523
C19	H36	1.075807
C21	C22	1.384680
C21	H37	1.081125
C23	H38	1.077778

Solvation input


CPCM Dielectric	-0.02570781Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96678489	Eh
Nuclear Repulsion	2166.74508275	Eh
Electronic Energy	-3746.71186763	Eh
One Electron Energy	-6474.89705293	Eh
Two Electron Energy	2728.18518530	Eh
Potential Energy	-3154.88265773	Eh
Kinetic Energy	1574.91587284	Eh
Virial Ratio	2.00320710
Dispersion correction	-0.020573141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.24033	-34.13114	-0.89081
y	27.59324	-25.47708	2.11615
z	-3.85497	3.82713	-0.02784
μ [Debye]			5.83642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96678489	Eh
Final Single Point Energy	-1579.98735803
CPCM Dielectric	-0.02570781	Eh
Nuclear Repulsion	2166.74508275	Eh
Dispersion correction	-0.020573141	Eh

Report data

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