benefin_CONF15_gas

Title:	benefin_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378728
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benefin_CONF15_gas
F	4.321796	0.720787	-0.206141
F	4.094766	-1.125081	0.881163
F	3.703235	0.762004	1.847685
O	0.024147	3.373189	-0.877301
O	-0.080637	-3.432986	-0.068063
O	-1.567178	2.608539	0.335781
O	-0.911577	-2.529785	-1.824462
N	-1.941085	-0.030118	-0.778501
N	-0.541169	2.488815	-0.283255
N	-0.333833	-2.482764	-0.767720
C	-2.877633	-0.960854	-0.161430
C	-2.613695	-1.279367	1.306921
C	-0.610548	-0.015751	-0.485859
C	-2.482037	0.797954	-1.847865
C	-2.561103	-0.078656	2.246661
C	0.113617	1.179605	-0.271569
C	0.167376	-1.179852	-0.338498
C	-3.007371	-0.022175	-3.018517
C	2.139949	0.024379	0.275333
C	1.452064	1.207437	0.050931
C	1.482861	-1.174816	0.091125
C	-3.813651	0.783880	2.227964
C	3.573245	0.087931	0.701119
H	-3.852749	-0.471494	-0.227842
H	-2.978205	-1.891010	-0.728867
H	-1.707413	-1.874344	1.436064
H	-3.427979	-1.942214	1.614906
H	-3.273327	1.440938	-1.452045
H	-1.699245	1.452650	-2.230324
H	-1.692232	0.542673	2.023993
H	-2.399564	-0.458733	3.258421
H	-3.837304	-0.667528	-2.732993
H	-3.371478	0.649941	-3.795858
H	-2.224503	-0.647017	-3.444101
H	1.943011	2.163274	0.180580
H	1.997551	-2.116377	0.221891
H	-3.754715	1.567640	2.982525
H	-3.953354	1.281542	1.268453
H	-4.708363	0.193529	2.435577

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C23	1.335648
F2	C23	1.332591
F3	C23	1.336370
O4	N9	1.206064
O5	N10	1.206876
O6	N9	1.204257
O7	N10	1.205281
N8	C14	1.456665
N8	C11	1.457453
N8	C13	1.362415
N9	C16	1.463869
N10	C17	1.460487
C11	C12	1.525506
C11	H25	1.094207
C11	H24	1.093039
C12	C15	1.525642
C12	H27	1.094203
C12	H26	1.091798
C13	C17	1.407840
C13	C16	1.413935
C14	H29	1.089800
C14	C18	1.522831
C14	H28	1.093728
C15	C22	1.520919
C15	H31	1.092800
C15	H30	1.091131
C16	C20	1.377033
C17	C21	1.383872
C18	H33	1.090217
C18	H32	1.089400
C18	H34	1.088316
C19	C23	1.496553
C19	C21	1.379770
C19	C20	1.386783
C20	H35	1.082341
C21	H36	1.080992
C22	H37	1.089548
C22	H38	1.089883
C22	H39	1.091846

Total SCF energy

	Value	Units
Total Energy	-1269.66061227	Eh
Nuclear Repulsion	2187.23210829	Eh
Electronic Energy	-3456.89272056	Eh
One Electron Energy	-6087.14072027	Eh
Two Electron Energy	2630.24799971	Eh
Potential Energy	-2534.60476107	Eh
Kinetic Energy	1264.94414880	Eh
Virial Ratio	2.00372859
Dispersion correction	-0.023390470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.90486	47.15945	-0.74541
y	-1.00140	0.95289	-0.04851
z	-1.38457	1.36552	-0.01905
μ [Debye]			1.89931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66061227	Eh
Final Single Point Energy	-1269.68400274
Nuclear Repulsion	2187.23210829	Eh
Dispersion correction	-0.023390470	Eh

Report data

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