Fenpyroximate_E_CONF84_water

Title:	Fenpyroximate_E_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346235
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_CONF84_water
O	2.606316	-1.206075	-1.057686
O	0.541772	0.570378	-1.455138
O	-5.093146	1.129748	2.605528
O	-6.291245	1.962334	0.919019
N	4.104483	-0.706122	0.632485
N	4.523299	0.297485	1.412414
N	0.836371	1.867607	-1.129694
C	2.819206	1.002164	0.104390
C	3.086230	-0.337294	-0.153710
C	3.772858	1.331514	1.103470
C	3.953071	2.646482	1.772221
C	4.695589	-2.021789	0.720982
C	1.891125	1.977466	-0.421953
C	-1.870244	0.766794	-1.168610
C	1.533827	-2.008955	-0.734495
C	-0.714308	0.495521	-2.091257
C	-3.031299	1.343985	-1.672766
C	-1.822864	0.416293	0.177798
C	-4.075408	1.214474	0.492697
C	-4.125486	1.563304	-0.855078
C	-2.912460	0.637867	1.002134
C	1.010218	-2.760396	-1.776612
C	0.995674	-2.080127	0.540504
C	-0.081289	-3.580535	-1.537186
C	-0.097410	-2.908511	0.762864
C	-0.643964	-3.656254	-0.269067
C	-5.263331	1.475224	1.335494
H	4.202900	3.429516	1.054921
H	3.044624	2.958893	2.288361
H	4.755808	2.595369	2.505526
H	4.026133	-2.720248	1.221432
H	4.935515	-2.401940	-0.269165
H	5.613129	-1.940204	1.294594
H	2.111964	3.009223	-0.171862
H	-0.778367	-0.527808	-2.469181
H	-0.752935	1.164810	-2.956071
H	-3.079056	1.630642	-2.716167
H	-0.933305	-0.036679	0.595156
H	-5.015836	2.015654	-1.270352
H	-2.842728	0.353907	2.042996
H	1.446077	-2.693906	-2.765320
H	1.395637	-1.494152	1.358058
H	-0.494685	-4.161331	-2.351206
H	-0.524038	-2.958212	1.755977
H	-1.500008	-4.292003	-0.088559
H	-5.898037	1.319760	3.112229

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	1.342487
O1	C15	1.378151
O2	N7	1.369491
O2	C16	1.409960
O3	C27	1.327141
O3	H46	0.969897
O4	C27	1.211336
N5	C9	1.338273
N5	C12	1.445067
N5	N6	1.338254
N6	C10	1.314467
N7	C13	1.274940
C8	C9	1.389987
C8	C10	1.419889
C8	C13	1.445540
C10	C11	1.486219
C11	H29	1.090540
C11	H30	1.088456
C11	H28	1.090906
C12	H33	1.085157
C12	H31	1.089250
C12	H32	1.087415
C13	H34	1.084361
C14	C17	1.391176
C14	C16	1.503680
C14	C18	1.392088
C15	C23	1.385748
C15	C22	1.387385
C16	H35	1.092764
C16	H36	1.094232
C17	C20	1.383459
C17	H37	1.083115
C18	C21	1.384140
C18	H38	1.081983
C19	C21	1.394435
C19	C20	1.393086
C19	C27	1.479682
C20	H39	1.081571
C21	H40	1.081152
C22	H41	1.082561
C22	C24	1.386124
C23	H42	1.082466
C23	C25	1.389423
C24	C26	1.389411
C24	H43	1.082058
C25	H44	1.082014
C25	C26	1.386623
C26	H45	1.081467

Solvation input


CPCM Dielectric	-0.04417770Eh
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	-1238.78599673	Eh
Nuclear Repulsion	2421.28711123	Eh
Electronic Energy	-3660.07310796	Eh
One Electron Energy	-6499.40482244	Eh
Two Electron Energy	2839.33171448	Eh
Potential Energy	-2472.38958314	Eh
Kinetic Energy	1233.60358642	Eh
Virial Ratio	2.00420103
Dispersion correction	-0.024866692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.04216	-7.99175	1.05041
y	-4.46496	2.86537	-1.59959
z	2.09892	-1.64280	0.45611
μ [Debye]			5.00036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78599673	Eh
Final Single Point Energy	-1238.81086342
CPCM Dielectric	-0.0441777	Eh
Nuclear Repulsion	2421.28711123	Eh
Dispersion correction	-0.024866692	Eh

Report data

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