triflumizole_E_CONF372_water

Title:	triflumizole_E_CONF372_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432775
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF372_water
Cl	-5.236946	1.286217	-0.356702
F	-1.903684	-1.576707	2.338297
F	-0.798062	-2.646468	0.840810
F	0.017763	-0.855150	1.705799
O	2.217474	1.161599	0.631136
N	2.448750	-0.901667	-1.235206
N	0.177356	-0.886391	-1.227585
N	3.829159	-2.570269	-1.655905
C	1.241623	-0.246912	-0.985886
C	1.347228	1.159013	-0.463394
C	2.348281	2.443317	1.215377
C	-1.077765	-0.334891	-0.985294
C	3.312754	2.365319	2.378526
C	-1.771623	-0.600465	0.200583
C	-1.698050	0.429237	-1.969495
C	-3.051410	-0.097926	0.392488
C	3.701102	-0.342793	-1.399411
C	3.460664	3.715959	3.062356
C	2.598274	-2.250651	-1.403323
C	-1.118283	-1.420346	1.270231
C	-2.973334	0.930521	-1.783185
C	-3.641975	0.663144	-0.600333
C	4.525676	-1.383177	-1.665354
H	0.349534	1.519249	-0.190351
H	1.699294	1.811670	-1.276135
H	1.368767	2.802807	1.559582
H	2.710178	3.165268	0.470404
H	2.955949	1.624062	3.098107
H	4.286986	2.021706	2.021615
H	-1.174709	0.628389	-2.894920
H	-3.591437	-0.290596	1.308582
H	3.893692	0.713319	-1.339373
H	4.159842	3.657415	3.896126
H	3.834617	4.474997	2.373148
H	2.507205	4.070066	3.458265
H	1.771530	-2.934515	-1.306531
H	-3.435318	1.526288	-2.558268
H	5.584719	-1.346881	-1.862235

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	1.729598
F2	C20	1.334941
F3	C20	1.338028
F4	C20	1.341554
O5	C11	1.414655
O5	C10	1.398331
N6	C17	1.381191
N6	C19	1.367618
N6	C9	1.395715
N7	C9	1.264917
N7	C12	1.392187
N8	C23	1.376377
N8	C19	1.296546
C9	C10	1.503588
C10	H25	1.100209
C10	H24	1.095315
C11	C13	1.513013
C11	H27	1.098712
C11	H26	1.098707
C12	C14	1.399383
C12	C15	1.391868
C13	H28	1.092963
C13	C18	1.521095
C13	H29	1.092970
C14	C16	1.388246
C14	C20	1.497733
C15	H30	1.081646
C15	C21	1.382876
C16	C22	1.383361
C16	H31	1.080731
C17	H32	1.075206
C17	C23	1.353901
C18	H33	1.089702
C18	H35	1.091430
C18	H34	1.091324
C19	H36	1.077286
C21	C22	1.384814
C21	H37	1.081259
C23	H38	1.077799

Solvation input


CPCM Dielectric	-0.02974662Eh
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	-1579.96793197	Eh
Nuclear Repulsion	2138.93341347	Eh
Electronic Energy	-3718.90134544	Eh
One Electron Energy	-6419.92049135	Eh
Two Electron Energy	2701.01914590	Eh
Potential Energy	-3154.89098129	Eh
Kinetic Energy	1574.92304931	Eh
Virial Ratio	2.00320326
Dispersion correction	-0.017972932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.75717	-35.07806	-0.32090
y	25.23451	-21.92082	3.31369
z	2.09157	-2.60514	-0.51357
μ [Debye]			8.56223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96793197	Eh
Final Single Point Energy	-1579.98590491
CPCM Dielectric	-0.02974662	Eh
Nuclear Repulsion	2138.93341347	Eh
Dispersion correction	-0.017972932	Eh

Report data

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