Benzpyrimoxan_CONF13_water

Title:	Benzpyrimoxan_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352201
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_CONF13_water
F	-4.761875	0.199408	-1.812452
F	-5.312313	1.691523	-0.369532
F	-5.740897	-0.379399	0.012925
O	2.633504	1.060637	-1.239436
O	4.179004	0.513178	0.407371
O	1.433885	0.001562	1.213758
N	0.965804	-2.205726	0.826890
N	2.214329	-3.441001	-0.756098
C	3.504641	0.082136	-0.741903
C	4.088707	2.788763	-0.390565
C	3.322656	2.257778	-1.587558
C	4.961532	1.676232	0.158647
C	2.699687	-1.131038	-0.395846
C	1.674263	-1.127464	0.562302
C	2.916473	-2.336298	-1.019864
C	0.329036	0.069859	2.107611
C	-0.993002	0.130530	1.393845
C	-1.117894	0.713523	0.136237
C	-2.129513	-0.359622	2.025603
C	-3.488233	0.306609	0.163070
C	-2.355921	0.798299	-0.477897
C	-3.373475	-0.268862	1.422028
C	1.273564	-3.307809	0.155309
C	-4.822188	0.447427	-0.497081
H	4.242737	-0.175061	-1.521307
H	4.706037	3.637121	-0.687888
H	3.394160	3.136566	0.376753
H	4.009973	2.061140	-2.420958
H	2.569378	2.963753	-1.936596
H	5.424171	1.952354	1.105290
H	5.764408	1.440517	-0.551299
H	0.489888	0.992840	2.665591
H	0.348171	-0.754338	2.822082
H	3.693045	-2.420746	-1.771757
H	-0.249768	1.102750	-0.380086
H	-2.046074	-0.822755	3.001031
H	-2.424907	1.253893	-1.457353
H	-4.238763	-0.659111	1.940325
H	0.680895	-4.185063	0.383390

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	1.339907
F2	C24	1.343230
F3	C24	1.337077
O4	C11	1.424523
O4	C9	1.401386
O5	C9	1.400498
O5	C12	1.423695
O6	C14	1.325472
O6	C16	1.422789
N7	C23	1.326772
N7	C14	1.317031
N8	C23	1.316602
N8	C15	1.335271
C9	C13	1.496495
C9	H25	1.103815
C10	C12	1.516965
C10	H27	1.091851
C10	H26	1.090508
C10	C11	1.517093
C11	H28	1.098010
C11	H29	1.089796
C12	H31	1.097358
C12	H30	1.089225
C13	C14	1.403408
C13	C15	1.374426
C15	H34	1.084223
C16	C17	1.503638
C16	H33	1.090933
C16	H32	1.090463
C17	C18	1.391782
C17	C19	1.389613
C18	H35	1.082465
C18	C21	1.384579
C19	H36	1.083012
C19	C22	1.385634
C20	C24	1.495013
C20	C21	1.390945
C20	C22	1.388997
C21	H37	1.082432
C22	H38	1.081503
C23	H39	1.082983

Solvation input


CPCM Dielectric	-0.03534025Eh
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	-1253.60032500	Eh
Nuclear Repulsion	2100.39926143	Eh
Electronic Energy	-3353.99958643	Eh
One Electron Energy	-5893.03618980	Eh
Two Electron Energy	2539.03660338	Eh
Potential Energy	-2502.31180878	Eh
Kinetic Energy	1248.71148378	Eh
Virial Ratio	2.00391511
Dispersion correction	-0.017733414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.17468	-38.08346	2.09122
y	7.74968	-6.19018	1.55950
z	3.36366	-2.95320	0.41046
μ [Debye]			6.71233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.600325	Eh
Final Single Point Energy	-1253.61805842
CPCM Dielectric	-0.03534025	Eh
Nuclear Repulsion	2100.39926143	Eh
Dispersion correction	-0.017733414	Eh

Report data

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