Benzpyrimoxan_CONF56_water

Title:	Benzpyrimoxan_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352176
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF56_water
F	-5.417009	1.921238	-1.389421
F	-4.672984	2.615495	0.504452
F	-5.986838	0.917096	0.426016
O	3.871232	0.730800	1.543128
O	3.400251	0.998087	-0.711067
O	0.762079	-1.234527	-0.146897
N	2.008489	-3.151656	-0.241975
N	4.334443	-3.097480	0.173301
C	3.002637	0.400911	0.496151
C	4.296323	2.873501	0.516656
C	3.898180	2.134667	1.780150
C	3.396822	2.420011	-0.617759
C	3.054027	-1.084254	0.298020
C	1.930181	-1.850709	-0.037137
C	4.239020	-1.781840	0.379150
C	-0.394535	-2.014112	-0.485257
C	-1.573885	-1.092636	-0.429039
C	-2.198659	-0.831756	0.787649
C	-2.060704	-0.488386	-1.580146
C	-3.778694	0.603508	-0.311414
C	-3.294035	0.009297	0.850510
C	-3.159840	0.357887	-1.528444
C	3.205621	-3.707755	-0.125507
C	-4.962340	1.512029	-0.202360
H	1.986167	0.740660	0.752685
H	4.195679	3.949806	0.666568
H	5.341737	2.668777	0.274180
H	2.910511	2.471350	2.121527
H	4.606638	2.303324	2.590461
H	3.736441	2.799314	-1.581059
H	2.372228	2.779619	-0.456130
H	-0.514018	-2.833216	0.225161
H	-0.277603	-2.439043	-1.483516
H	5.161584	-1.269098	0.622044
H	-1.834761	-1.300325	1.693344
H	-1.587049	-0.684342	-2.533834
H	-3.768040	0.190662	1.806608
H	-3.519878	0.806957	-2.443727
H	3.254395	-4.776779	-0.293392

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	C24	1.335399
F2	C24	1.341994
F3	C24	1.341044
O4	C9	1.399802
O4	C11	1.423990
O5	C12	1.424986
O5	C9	1.404312
O6	C14	1.325213
O6	C16	1.435269
N7	C23	1.325117
N7	C14	1.319301
N8	C23	1.317559
N8	C15	1.335061
C9	H25	1.102021
C9	C13	1.499204
C10	H26	1.091346
C10	C11	1.516842
C10	H27	1.092519
C10	C12	1.517120
C11	H28	1.097900
C11	H29	1.089478
C12	H30	1.089568
C12	H31	1.097832
C13	C15	1.377468
C13	C14	1.401004
C15	H34	1.083063
C16	H33	1.091220
C16	C17	1.497713
C16	H32	1.090826
C17	C19	1.388221
C17	C18	1.392383
C18	H35	1.082711
C18	C21	1.382451
C19	C22	1.388147
C19	H36	1.082714
C20	C24	1.496102
C20	C22	1.387253
C20	C21	1.392138
C21	H37	1.082450
C22	H38	1.081219
C23	H39	1.083225

Solvation input


CPCM Dielectric	-0.03192723Eh
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	-1253.60084063	Eh
Nuclear Repulsion	2032.32967129	Eh
Electronic Energy	-3285.93051192	Eh
One Electron Energy	-5755.83510737	Eh
Two Electron Energy	2469.90459545	Eh
Potential Energy	-2502.30172264	Eh
Kinetic Energy	1248.70088202	Eh
Virial Ratio	2.00392405
Dispersion correction	-0.016025048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.70105	-35.92490	-0.22385
y	0.02855	0.99401	1.02255
z	2.24967	-2.14761	0.10207
μ [Debye]			2.67329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60084063	Eh
Final Single Point Energy	-1253.61686568
CPCM Dielectric	-0.03192723	Eh
Nuclear Repulsion	2032.32967129	Eh
Dispersion correction	-0.016025048	Eh

Report data

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