Fenpyroximate_E_CONF136_water

Title:	Fenpyroximate_E_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346265
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_CONF136_water
O	2.799837	-2.202749	0.259396
O	0.810040	2.137997	0.624506
O	-6.399775	0.945684	0.167544
O	-5.430809	-0.641321	-1.063803
N	4.307455	-0.686977	-0.679561
N	4.618111	0.615710	-0.646786
N	0.762917	1.211469	1.632960
C	2.794689	0.245352	0.621053
C	3.244981	-0.947364	0.086795
C	3.711741	1.198338	0.114041
C	3.785261	2.657111	0.391414
C	5.132745	-1.624510	-1.402733
C	1.695280	0.346596	1.563098
C	-1.615674	2.287738	0.418311
C	1.496358	-2.491721	-0.103583
C	-0.314585	2.988158	0.697352
C	-1.682460	1.164325	-0.401520
C	-2.790745	2.790390	0.967522
C	-4.073159	1.058528	-0.103282
C	-2.897195	0.553247	-0.654646
C	-4.010820	2.190705	0.707450
C	0.879968	-3.526785	0.581694
C	0.843889	-1.814014	-1.122423
C	-0.416990	-3.882588	0.242046
C	-0.456192	-2.178567	-1.444585
C	-1.092720	-3.208440	-0.766607
C	-5.346085	0.360597	-0.388001
H	4.785315	3.032896	0.180390
H	3.082736	3.222916	-0.221264
H	3.556176	2.873817	1.434468
H	5.472255	-1.157827	-2.322853
H	5.997681	-1.921404	-0.811187
H	4.555788	-2.509015	-1.656436
H	1.625683	-0.411919	2.336078
H	-0.137028	3.755341	-0.059584
H	-0.358573	3.493458	1.666772
H	-0.785224	0.751848	-0.844585
H	-2.752516	3.657770	1.615293
H	-2.925342	-0.324620	-1.286785
H	-4.902789	2.606770	1.154620
H	1.407821	-4.045466	1.371714
H	1.330256	-1.014368	-1.666162
H	-0.901343	-4.689002	0.776432
H	-0.969245	-1.650131	-2.237384
H	-2.106798	-3.483629	-1.023013
H	-7.207118	0.454130	-0.049648

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	C15	1.383588
O1	C9	1.343107
O2	N7	1.370275
O2	C16	1.411688
O3	H46	0.969846
O3	C27	1.327110
O4	C27	1.211497
N5	N6	1.339617
N5	C9	1.335647
N5	C12	1.443277
N6	C10	1.319022
N7	C13	1.273651
C8	C13	1.451344
C8	C10	1.416414
C8	C9	1.382305
C10	C11	1.486728
C11	H28	1.088969
C11	H29	1.090436
C11	H30	1.089680
C12	H32	1.089122
C12	H33	1.086091
C12	H31	1.086131
C13	H34	1.085213
C14	C16	1.503757
C14	C17	1.392351
C14	C18	1.391073
C15	C22	1.385965
C15	C23	1.386736
C16	H36	1.094092
C16	H35	1.092268
C17	H37	1.082348
C17	C20	1.383138
C18	H38	1.083244
C18	C21	1.384140
C19	C21	1.393914
C19	C20	1.393629
C19	C27	1.479362
C20	H39	1.082147
C21	H40	1.081055
C22	H41	1.082493
C22	C24	1.387104
C23	H42	1.082423
C23	C25	1.388127
C24	C26	1.388693
C24	H43	1.081883
C25	C26	1.387610
C25	H44	1.082127
C26	H45	1.081586

Solvation input


CPCM Dielectric	-0.04447113Eh
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	-1238.78589134	Eh
Nuclear Repulsion	2399.73075039	Eh
Electronic Energy	-3638.51664172	Eh
One Electron Energy	-6456.57926657	Eh
Two Electron Energy	2818.06262485	Eh
Potential Energy	-2472.37866774	Eh
Kinetic Energy	1233.59277641	Eh
Virial Ratio	2.00420975
Dispersion correction	-0.024141787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.17369	-8.18111	-0.00741
y	2.46593	-2.40456	0.06137
z	-1.66162	1.82587	0.16425
μ [Debye]			0.44609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78589134	Eh
Final Single Point Energy	-1238.81003312
CPCM Dielectric	-0.04447113	Eh
Nuclear Repulsion	2399.73075039	Eh
Dispersion correction	-0.024141787	Eh

Report data

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