benefin_CONF1_water

Title:	benefin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378693
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_CONF1_water
F	4.274020	1.237720	-0.292241
F	4.392681	-0.885017	0.053650
F	3.964561	0.450607	1.682204
O	-0.101532	3.267745	-1.021694
O	0.118429	-3.442916	0.350456
O	-1.569277	2.519153	0.335696
O	-0.812534	-2.767463	-1.451659
N	-1.897501	-0.220723	-0.564233
N	-0.578042	2.389701	-0.340840
N	-0.185685	-2.578824	-0.437128
C	-2.723238	-1.208126	0.124974
C	-3.882956	-0.583794	0.894195
C	-0.559339	-0.113462	-0.346001
C	-2.555431	0.489360	-1.663465
C	-3.470524	0.127629	2.175098
C	0.129439	1.119363	-0.293858
C	0.292295	-1.227841	-0.177321
C	-1.720780	0.569651	-2.930222
C	2.259524	0.098917	0.106731
C	1.494887	1.230466	-0.113776
C	1.642441	-1.139767	0.093284
C	-4.665475	0.659291	2.951314
C	3.724620	0.223931	0.383713
H	-3.116097	-1.929215	-0.597097
H	-2.119880	-1.757831	0.848686
H	-4.565275	-1.402189	1.144101
H	-4.452380	0.091627	0.248741
H	-3.450742	-0.090261	-1.890340
H	-2.915223	1.478051	-1.369719
H	-2.788711	0.949001	1.949169
H	-2.909336	-0.570363	2.803960
H	-1.393091	-0.421884	-3.243275
H	-2.334718	0.988678	-3.727310
H	-0.840202	1.205743	-2.844119
H	1.946387	2.213673	-0.091915
H	2.216488	-2.048014	0.221134
H	-4.354617	1.158187	3.870364
H	-5.234229	1.381060	2.361447
H	-5.346946	-0.147686	3.229232

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	1.336609
F2	C23	1.336044
F3	C23	1.339788
O4	N9	1.208960
O5	N10	1.208068
O6	N9	1.207065
O7	N10	1.207393
N8	C11	1.460073
N8	C14	1.464719
N8	C13	1.360076
N9	C16	1.454818
N10	C17	1.456406
C11	H25	1.090860
C11	H24	1.093478
C11	C12	1.525266
C12	H27	1.094097
C12	H26	1.094433
C12	C15	1.522148
C13	C17	1.412648
C13	C16	1.413149
C14	H29	1.092358
C14	C18	1.519132
C14	H28	1.090419
C15	H30	1.091130
C15	C22	1.520883
C15	H31	1.094346
C16	C20	1.381746
C17	C21	1.379811
C18	H33	1.089887
C18	H34	1.089699
C18	H32	1.090194
C19	C23	1.496280
C19	C20	1.383364
C19	C21	1.383947
C20	H35	1.082140
C21	H36	1.082030
C22	H37	1.090955
C22	H38	1.091959
C22	H39	1.092178

Solvation input


CPCM Dielectric	-0.02581681Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.66345170	Eh
Nuclear Repulsion	2154.02894094	Eh
Electronic Energy	-3423.69239263	Eh
One Electron Energy	-6020.29575758	Eh
Two Electron Energy	2596.60336495	Eh
Potential Energy	-2534.54530149	Eh
Kinetic Energy	1264.88184979	Eh
Virial Ratio	2.00378028
Dispersion correction	-0.021787511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.92190	50.10322	-0.81868
y	0.02814	-0.21828	-0.19014
z	1.45564	-1.61493	-0.15930
μ [Debye]			2.17433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.6634517	Eh
Final Single Point Energy	-1269.68523921
CPCM Dielectric	-0.02581681	Eh
Nuclear Repulsion	2154.02894094	Eh
Dispersion correction	-0.021787511	Eh

Report data

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