Benzpyrimoxan_CONF47_water

Title:	Benzpyrimoxan_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352181
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_CONF47_water
F	-5.790084	1.148294	0.439152
F	-5.504236	1.633114	-1.636582
F	-4.605899	2.855278	-0.111589
O	4.246607	0.838210	1.181093
O	3.092198	0.814082	-0.823586
O	0.898248	-1.190624	-0.143066
N	2.008621	-3.180425	0.067959
N	4.288397	-3.214704	0.689640
C	3.118184	0.369161	0.506801
C	4.181043	2.856863	-0.143161
C	4.250664	2.261407	1.249699
C	3.015896	2.234680	-0.890065
C	3.146714	-1.128781	0.478094
C	2.005548	-1.864854	0.128511
C	4.267994	-1.878708	0.746653
C	-0.302944	-1.918454	-0.392539
C	-1.443690	-0.948456	-0.436917
C	-2.448006	-1.127942	-1.379650
C	-1.560625	0.087730	0.486165
C	-3.668717	0.727487	-0.475366
C	-3.560498	-0.302059	-1.399408
C	-2.664294	0.922807	0.467134
C	3.153166	-3.788424	0.351975
C	-4.886841	1.591359	-0.451231
H	2.213942	0.729921	1.027823
H	4.048622	3.938313	-0.078783
H	5.114741	2.671283	-0.679390
H	3.399177	2.602507	1.852542
H	5.163767	2.549569	1.769146
H	3.023680	2.502750	-1.946000
H	2.063651	2.575498	-0.463073
H	-0.469269	-2.650061	0.401599
H	-0.227338	-2.463419	-1.335344
H	5.198046	-1.401463	1.026209
H	-2.365587	-1.923433	-2.109436
H	-0.795066	0.251063	1.233475
H	-4.327216	-0.471663	-2.143016
H	-2.731658	1.720132	1.195682
H	3.143547	-4.870205	0.298249

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	1.343479
F2	C24	1.337153
F3	C24	1.338572
O4	C11	1.424855
O4	C9	1.395713
O5	C9	1.403054
O5	C12	1.424198
O6	C14	1.324558
O6	C16	1.426477
N7	C23	1.326767
N7	C14	1.316967
N8	C15	1.337368
N8	C23	1.316025
C9	H25	1.104203
C9	C13	1.498489
C10	C11	1.516402
C10	H26	1.091427
C10	H27	1.092599
C10	C12	1.517414
C11	H29	1.089321
C11	H28	1.097633
C12	H30	1.089459
C12	H31	1.097839
C13	C15	1.375421
C13	C14	1.402238
C15	H34	1.082086
C16	C17	1.498054
C16	H32	1.092505
C16	H33	1.091597
C17	C18	1.389105
C17	C19	1.392636
C18	C21	1.385681
C18	H35	1.082676
C19	H36	1.082234
C19	C22	1.384125
C20	C21	1.387635
C20	C24	1.493547
C20	C22	1.391158
C21	H37	1.081469
C22	H38	1.082149
C23	H39	1.083157

Solvation input


CPCM Dielectric	-0.03249268Eh
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	-1253.60097792	Eh
Nuclear Repulsion	2043.00627997	Eh
Electronic Energy	-3296.60725789	Eh
One Electron Energy	-5777.11796391	Eh
Two Electron Energy	2480.51070602	Eh
Potential Energy	-2502.31911136	Eh
Kinetic Energy	1248.71813344	Eh
Virial Ratio	2.00391029
Dispersion correction	-0.016403321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.29110	-35.36208	-0.07097
y	-0.10668	1.16396	1.05728
z	2.08812	-1.90755	0.18057
μ [Debye]			2.73227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60097792	Eh
Final Single Point Energy	-1253.61738124
CPCM Dielectric	-0.03249268	Eh
Nuclear Repulsion	2043.00627997	Eh
Dispersion correction	-0.016403321	Eh

Report data

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