triflumizole_E_CONF323_gas

Title:	triflumizole_E_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211708
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_CONF323_gas
Cl	-5.176417	1.401353	-0.413102
F	-0.770480	-2.562947	0.805085
F	-0.007354	-0.797855	1.772281
F	-1.949373	-1.558908	2.293770
O	2.271390	1.278795	0.740934
N	2.534576	-0.773322	-1.200027
N	0.267983	-0.736490	-1.156750
N	4.680536	-1.142891	-1.572670
C	1.341548	-0.115934	-0.923835
C	1.454511	1.291307	-0.386400
C	2.412081	2.546154	1.339806
C	-0.988720	-0.190800	-0.942842
C	3.334350	2.432213	2.534991
C	-1.728389	-0.500818	0.204933
C	-1.577804	0.608008	-1.920257
C	-3.014784	-0.006488	0.362156
C	2.644244	-2.090007	-1.604058
C	3.521750	3.774988	3.226370
C	3.812113	-0.262976	-1.202642
C	-1.113706	-1.361684	1.270050
C	-2.860107	1.101622	-1.764048
C	-3.574999	0.792555	-0.619545
C	3.965803	-2.289145	-1.820806
H	0.448062	1.662632	-0.158565
H	1.857456	1.945039	-1.177915
H	1.430994	2.932079	1.653968
H	2.819341	3.270103	0.616724
H	2.923638	1.702400	3.235989
H	4.300805	2.042057	2.207459
H	-1.022348	0.828122	-2.822394
H	-3.588942	-0.237805	1.247677
H	1.784216	-2.729178	-1.686722
H	2.575770	4.171967	3.597623
H	4.193463	3.684430	4.078789
H	3.949928	4.518523	2.552225
H	4.038145	0.750267	-0.917567
H	-3.300690	1.722413	-2.531889
H	4.452694	-3.196017	-2.140893

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	1.725628
F2	C20	1.333053
F3	C20	1.339460
F4	C20	1.336128
O5	C11	1.408773
O5	C10	1.392239
N6	C9	1.389877
N6	C17	1.381639
N6	C19	1.375704
N7	C12	1.386664
N7	C9	1.261698
N8	C23	1.373431
N8	C19	1.290477
C9	C10	1.510604
C10	H25	1.102826
C10	H24	1.096691
C11	C13	1.513945
C11	H27	1.101277
C11	H26	1.100076
C12	C14	1.400217
C12	C15	1.393002
C13	C18	1.521896
C13	H29	1.092490
C13	H28	1.092112
C14	C20	1.501133
C14	C16	1.387045
C15	C21	1.382880
C15	H30	1.082050
C16	C22	1.384214
C16	H31	1.080422
C17	C23	1.353940
C17	H32	1.074719
C18	H35	1.091170
C18	H33	1.091008
C18	H34	1.089044
C19	H36	1.076578
C21	C22	1.384370
C21	H37	1.081238
C23	H38	1.077931

Total SCF energy

	Value	Units
Total Energy	-1579.95636270	Eh
Nuclear Repulsion	2133.15425769	Eh
Electronic Energy	-3713.11062039	Eh
One Electron Energy	-6408.18358768	Eh
Two Electron Energy	2695.07296729	Eh
Potential Energy	-3154.90677947	Eh
Kinetic Energy	1574.95041677	Eh
Virial Ratio	2.00317848
Dispersion correction	-0.017764735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.04334	-34.48948	-0.44615
y	23.41079	-21.85785	1.55295
z	2.85670	-3.06813	-0.21143
μ [Debye]			4.14196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9563627	Eh
Final Single Point Energy	-1579.97412743
Nuclear Repulsion	2133.15425769	Eh
Dispersion correction	-0.017764735	Eh

Report data

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