triflumizole_E_CONF364_water

Title:	triflumizole_E_CONF364_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432776
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_CONF364_water
Cl	-5.385189	1.071339	-0.398142
F	-0.111888	-1.074190	1.641928
F	-2.019925	-1.968305	2.056609
F	-0.791196	-2.751179	0.479749
O	2.016564	1.335039	0.955263
N	2.467430	-0.492960	-1.085398
N	0.203555	-0.627707	-1.217368
N	3.989879	-2.022763	-1.541283
C	1.204192	0.049410	-0.842833
C	1.183527	1.391340	-0.164496
C	2.229097	2.603153	1.545013
C	-1.097887	-0.190962	-0.985529
C	3.251744	2.472921	2.651908
C	-1.840052	-0.679266	0.095329
C	-1.708694	0.682844	-1.880000
C	-3.159382	-0.287603	0.275195
C	3.681711	0.162561	-1.126330
C	4.616071	2.002154	2.170098
C	2.725883	-1.810622	-1.344675
C	-1.194832	-1.618752	1.066983
C	-3.023431	1.075167	-1.705320
C	-3.740664	0.586194	-0.626463
C	4.595576	-0.793189	-1.417890
H	0.154023	1.651681	0.104428
H	1.515658	2.149773	-0.889724
H	1.285958	3.000738	1.941572
H	2.585717	3.315587	0.787592
H	3.343800	3.456788	3.117959
H	2.870662	1.802218	3.426838
H	-1.146160	1.055629	-2.725383
H	-3.736495	-0.653202	1.112368
H	3.791638	1.221799	-0.977769
H	5.007516	2.660425	1.391398
H	5.337510	1.997694	2.987704
H	4.579131	0.992054	1.761194
H	1.948329	-2.556235	-1.350107
H	-3.478214	1.759591	-2.407955
H	5.658307	-0.667347	-1.545990

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	1.729728
F2	C20	1.341595
F3	C20	1.335038
F4	C20	1.337967
O5	C11	1.414598
O5	C10	1.396775
N6	C19	1.367573
N6	C17	1.380529
N6	C9	1.395985
N7	C9	1.264926
N7	C12	1.392209
N8	C19	1.296667
N8	C23	1.376207
C9	C10	1.503777
C10	H25	1.100676
C10	H24	1.095434
C11	C13	1.512608
C11	H27	1.099285
C11	H26	1.097654
C12	C14	1.399108
C12	C15	1.391654
C13	H28	1.092553
C13	H29	1.093427
C13	C18	1.521562
C14	C16	1.387942
C14	C20	1.497683
C15	H30	1.081705
C15	C21	1.383099
C16	H31	1.080546
C16	C22	1.383617
C17	H32	1.075239
C17	C23	1.354110
C18	H33	1.092210
C18	H34	1.090401
C18	H35	1.090353
C19	H36	1.077292
C21	C22	1.384720
C21	H37	1.081184
C23	H38	1.077795

Solvation input


CPCM Dielectric	-0.02989690Eh
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	-1579.96804882	Eh
Nuclear Repulsion	2151.15882993	Eh
Electronic Energy	-3731.12687875	Eh
One Electron Energy	-6444.42425579	Eh
Two Electron Energy	2713.29737703	Eh
Potential Energy	-3154.89560355	Eh
Kinetic Energy	1574.92755472	Eh
Virial Ratio	2.00320046
Dispersion correction	-0.018985870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.83030	-38.27813	-0.44782
y	23.97133	-20.53991	3.43142
z	2.80065	-3.03326	-0.23261
μ [Debye]			8.81579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96804882	Eh
Final Single Point Energy	-1579.98703469
CPCM Dielectric	-0.0298969	Eh
Nuclear Repulsion	2151.15882993	Eh
Dispersion correction	-0.018985870	Eh

Report data

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