Fenpyroximate_E_CONF49_water

Title:	Fenpyroximate_E_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346246
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Fenpyroximate_E_CONF49_water
O	1.495624	-1.022945	0.555709
O	0.540686	0.995865	-1.102245
O	-6.408185	0.964526	1.321344
O	-5.108091	0.630707	3.101963
N	3.803436	-0.907502	0.829577
N	4.811653	-0.027446	0.844101
N	0.926492	2.217378	-0.616460
C	2.886032	1.027412	0.318634
C	2.640847	-0.325054	0.505951
C	4.279027	1.140135	0.556480
C	5.101582	2.375719	0.489155
C	4.039611	-2.311288	1.072698
C	2.031728	2.156684	0.016940
C	-1.874319	1.022340	-0.734616
C	1.064052	-1.740068	-0.538827
C	-0.727417	1.056709	-1.707061
C	-1.704938	0.777688	0.624064
C	-3.164465	1.204191	-1.228980
C	-4.090657	0.894226	0.969706
C	-2.802638	0.718231	1.466713
C	-4.263402	1.138407	-0.393315
C	-0.173987	-2.350672	-0.401781
C	1.794268	-1.857062	-1.711087
C	-0.690685	-3.080653	-1.461013
C	1.262791	-2.595216	-2.761134
C	0.023321	-3.207499	-2.645646
C	-5.228648	0.816163	1.910728
H	4.727029	3.140052	1.171776
H	6.135443	2.164594	0.756084
H	5.092266	2.806638	-0.512671
H	4.934989	-2.409111	1.678454
H	3.204316	-2.745900	1.615400
H	4.180693	-2.854213	0.139005
H	2.377149	3.126679	0.357752
H	-0.779463	0.177943	-2.355422
H	-0.807966	1.936496	-2.353330
H	-0.721153	0.626794	1.045342
H	-3.311464	1.397337	-2.284983
H	-2.646521	0.529185	2.520361
H	-5.248825	1.282096	-0.814066
H	-0.730974	-2.245960	0.520593
H	2.756776	-1.376281	-1.830493
H	-1.659088	-3.551746	-1.356151
H	1.830177	-2.685075	-3.678087
H	-0.382492	-3.777601	-3.470385
H	-7.118419	0.909694	1.979569

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.342037
O1	C15	1.377871
O2	N7	1.370010
O2	C16	1.406268
O3	C27	1.326911
O3	H46	0.969896
O4	C27	1.211598
N5	C9	1.339997
N5	C12	1.444127
N5	N6	1.338361
N6	C10	1.315166
N7	C13	1.275314
C8	C9	1.387216
C8	C13	1.447795
C8	C10	1.417643
C10	C11	1.485866
C11	H29	1.088436
C11	H28	1.091085
C11	H30	1.090611
C12	H33	1.089245
C12	H31	1.085454
C12	H32	1.086798
C13	H34	1.084601
C14	C17	1.390883
C14	C18	1.393536
C14	C16	1.504066
C15	C23	1.386036
C15	C22	1.387213
C16	H36	1.094613
C16	H35	1.093303
C17	H37	1.080776
C17	C20	1.385113
C18	H38	1.083539
C18	C21	1.382145
C19	C27	1.478729
C19	C21	1.395454
C19	C20	1.391755
C20	H39	1.081797
C21	H40	1.081081
C22	H41	1.082577
C22	C24	1.386298
C23	H42	1.082511
C23	C25	1.389222
C24	C26	1.388974
C24	H43	1.082002
C25	H44	1.082037
C25	C26	1.387268
C26	H45	1.081617

Solvation input


CPCM Dielectric	-0.04285482Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1238.78671385	Eh
Nuclear Repulsion	2426.12311790	Eh
Electronic Energy	-3664.90983175	Eh
One Electron Energy	-6509.20497075	Eh
Two Electron Energy	2844.29513900	Eh
Potential Energy	-2472.38391723	Eh
Kinetic Energy	1233.59720338	Eh
Virial Ratio	2.00420681
Dispersion correction	-0.025190795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.07522	-11.01413	0.06109
y	-3.38524	2.49107	-0.89417
z	-6.48205	4.88530	-1.59675
μ [Debye]			4.65426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78671385	Eh
Final Single Point Energy	-1238.81190465
CPCM Dielectric	-0.04285482	Eh
Nuclear Repulsion	2426.1231179	Eh
Dispersion correction	-0.025190795	Eh

Report data

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