Benzpyrimoxan_CONF19_water

Title:	Benzpyrimoxan_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352195
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_CONF19_water
F	-6.001772	0.137465	-0.481645
F	-5.141553	1.778038	0.609863
F	-5.147809	-0.197402	1.459559
O	4.094808	1.262145	1.214360
O	4.264534	0.180810	-0.827094
O	1.252615	-0.342807	-1.305815
N	0.769046	-1.961425	0.243212
N	2.022994	-2.110235	2.240614
C	3.394135	0.710485	0.139740
C	5.894360	1.870839	-0.279257
C	4.931057	2.336982	0.796348
C	5.104412	1.189537	-1.380623
C	2.543871	-0.421664	0.635258
C	1.496228	-0.933787	-0.142329
C	2.756405	-1.070569	1.830165
C	0.129808	-0.765067	-2.075716
C	-1.183712	-0.427366	-1.429947
C	-1.363348	0.761966	-0.732779
C	-2.256014	-1.302385	-1.559738
C	-3.659038	0.192900	-0.313248
C	-2.592073	1.069937	-0.170081
C	-3.488826	-0.998002	-1.010295
C	1.071975	-2.499010	1.417369
C	-4.982330	0.484002	0.314875
H	2.771261	1.495651	-0.322481
H	6.442718	2.723826	-0.682673
H	6.625351	1.177378	0.143297
H	4.311465	3.161253	0.419393
H	5.454015	2.691782	1.683728
H	5.755425	0.696902	-2.102427
H	4.495568	1.924448	-1.923852
H	0.190557	-1.831564	-2.297444
H	0.233467	-0.225747	-3.017504
H	3.544332	-0.751336	2.499709
H	-0.546045	1.462122	-0.616005
H	-2.126374	-2.237293	-2.090450
H	-2.700884	1.998659	0.373278
H	-4.304876	-1.699830	-1.124547
H	0.467299	-3.343298	1.725893

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	1.339326
F2	C24	1.336749
F3	C24	1.342385
O4	C11	1.424542
O4	C9	1.396452
O5	C9	1.404606
O5	C12	1.424542
O6	C14	1.327518
O6	C16	1.425393
N7	C23	1.326427
N7	C14	1.316615
N8	C23	1.316554
N8	C15	1.336886
C9	C13	1.500083
C9	H25	1.103678
C10	H27	1.092606
C10	C11	1.517290
C10	C12	1.516970
C10	H26	1.091342
C11	H29	1.089409
C11	H28	1.097913
C12	H31	1.098127
C12	H30	1.089728
C13	C15	1.376245
C13	C14	1.401595
C15	H34	1.082140
C16	H33	1.090218
C16	C17	1.502130
C16	H32	1.090995
C17	C19	1.390085
C17	C18	1.390260
C18	C21	1.386088
C18	H35	1.082515
C19	H36	1.082827
C19	C22	1.383605
C20	C21	1.388562
C20	C24	1.493446
C20	C22	1.390358
C21	H37	1.081482
C22	H38	1.082383
C23	H39	1.083348

Solvation input


CPCM Dielectric	-0.03313545Eh
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	-1253.60006036	Eh
Nuclear Repulsion	2070.51677471	Eh
Electronic Energy	-3324.11683507	Eh
One Electron Energy	-5832.66421463	Eh
Two Electron Energy	2508.54737956	Eh
Potential Energy	-2502.31045842	Eh
Kinetic Energy	1248.71039806	Eh
Virial Ratio	2.00391577
Dispersion correction	-0.017295488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.70909	-42.15998	1.54912
y	5.10047	-3.63675	1.46373
z	-8.19317	6.23512	-1.95805
μ [Debye]			7.35640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60006036	Eh
Final Single Point Energy	-1253.61735585
CPCM Dielectric	-0.03313545	Eh
Nuclear Repulsion	2070.51677471	Eh
Dispersion correction	-0.017295488	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License