triflumizole_E_CONF83_water

Title:	triflumizole_E_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432750
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_CONF83_water
Cl	-5.272160	1.365655	-0.450817
F	-2.194133	-1.878588	2.106861
F	-0.948491	-2.718101	0.574793
F	-0.220085	-1.097843	1.787929
O	2.403769	1.827089	0.325237
N	2.500572	-0.602867	-1.151900
N	0.237954	-0.647302	-1.042775
N	4.628890	-0.951246	-1.623230
C	1.288183	0.047763	-0.915490
C	1.351418	1.514044	-0.535792
C	2.271625	1.280992	1.627292
C	-1.033808	-0.119011	-0.864768
C	3.471597	1.687135	2.452669
C	-1.851915	-0.579994	0.174206
C	-1.560230	0.795307	-1.774058
C	-3.152599	-0.115338	0.304280
C	2.661883	-1.971554	-1.260562
C	3.613579	3.190875	2.634873
C	3.731732	-0.046751	-1.381637
C	-1.306577	-1.568966	1.158084
C	-2.858681	1.255658	-1.653434
C	-3.646540	0.797122	-0.611848
C	3.972021	-2.158214	-1.540314
H	0.383941	1.799386	-0.106799
H	1.484238	2.104247	-1.446632
H	2.213256	0.186579	1.587367
H	1.343879	1.640769	2.091810
H	3.368691	1.204439	3.427042
H	4.375946	1.272192	1.998747
H	-0.948039	1.140257	-2.596995
H	-3.786020	-0.456975	1.110432
H	1.848729	-2.659942	-1.114402
H	2.713118	3.622251	3.076265
H	4.446939	3.423352	3.298137
H	3.798072	3.702044	1.690253
H	3.910110	1.014047	-1.385735
H	-3.245662	1.966552	-2.370073
H	4.485737	-3.094204	-1.688267

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	1.729682
F2	C20	1.335589
F3	C20	1.337522
F4	C20	1.341315
O5	C11	1.418108
O5	C10	1.395282
N6	C19	1.370328
N6	C17	1.382437
N6	C9	1.396100
N7	C9	1.265819
N7	C12	1.388581
N8	C19	1.296677
N8	C23	1.376635
C9	C10	1.515965
C10	H25	1.093440
C10	H24	1.096114
C11	C13	1.511996
C11	H26	1.096695
C11	H27	1.098148
C12	C14	1.400454
C12	C15	1.392805
C13	H28	1.092240
C13	C18	1.521378
C13	H29	1.093650
C14	C16	1.387301
C14	C20	1.497823
C15	H30	1.082125
C15	C21	1.382913
C16	H31	1.080657
C16	C22	1.384143
C17	H32	1.075388
C17	C23	1.352614
C18	H34	1.090162
C18	H33	1.091669
C18	H35	1.089788
C19	H36	1.075699
C21	C22	1.384153
C21	H37	1.081062
C23	H38	1.077901

Solvation input


CPCM Dielectric	-0.02659035Eh
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	-1579.96899065	Eh
Nuclear Repulsion	2152.02418644	Eh
Electronic Energy	-3731.99317709	Eh
One Electron Energy	-6445.68155182	Eh
Two Electron Energy	2713.68837473	Eh
Potential Energy	-3154.89252921	Eh
Kinetic Energy	1574.92353857	Eh
Virial Ratio	2.00320362
Dispersion correction	-0.019301507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.00176	-36.03716	-1.03540
y	19.17126	-17.72302	1.44824
z	3.49224	-3.56469	-0.07246
μ [Debye]			4.52890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96899065	Eh
Final Single Point Energy	-1579.98829215
CPCM Dielectric	-0.02659035	Eh
Nuclear Repulsion	2152.02418644	Eh
Dispersion correction	-0.019301507	Eh

Report data

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