Imicyafos_CONF339_water

Title:	Imicyafos_CONF339_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382995
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF339_water
S	1.436641	0.664528	1.025731
P	0.782092	-0.685394	-0.419446
O	0.600553	0.105573	-1.787317
O	1.593165	-1.929520	-0.469367
N	-0.832449	-1.055599	-0.075059
N	-2.848990	-0.762348	0.779269
N	-1.524379	1.126839	0.084442
N	-2.922721	3.089704	0.585970
C	-1.229551	-2.386499	0.396245
C	-2.728055	-2.200687	0.565014
C	-1.784673	-0.136558	0.267021
C	-4.173679	-0.178718	0.927935
C	-4.902188	0.020008	-0.389076
C	3.052165	-0.061675	1.492645
C	1.732557	0.563573	-2.563400
C	4.164474	0.231704	0.503452
C	1.959866	2.042756	-2.384707
C	5.500475	-0.293414	1.007110
C	-2.320831	2.115670	0.375365
H	-0.987005	-3.155668	-0.330384
H	-0.743315	-2.621040	1.344144
H	-3.121450	-2.752016	1.416004
H	-3.277612	-2.500076	-0.330493
H	-4.733660	-0.857247	1.570162
H	-4.096346	0.756546	1.478607
H	-4.378311	0.715391	-1.045595
H	-5.031473	-0.921478	-0.922932
H	-5.893254	0.429802	-0.195362
H	2.932092	-1.129133	1.671753
H	3.265345	0.403054	2.457530
H	1.484217	0.330237	-3.597630
H	2.627497	-0.007368	-2.309211
H	4.226582	1.308903	0.335520
H	3.933333	-0.224268	-0.461198
H	5.473354	-1.374006	1.154640
H	6.295638	-0.077696	0.293456
H	5.776438	0.165304	1.957723
H	2.253710	2.290407	-1.365973
H	2.762795	2.356559	-3.051912
H	1.070049	2.617286	-2.641224

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	2.083089
S1	C14	1.831747
P2	O4	1.485995
P2	N5	1.691862
P2	O3	1.590489
O3	C15	1.446894
N5	C9	1.466667
N5	C11	1.366889
N6	C12	1.455172
N6	C10	1.459229
N6	C11	1.336706
N7	C19	1.302597
N7	C11	1.302789
N8	C19	1.164203
C9	C10	1.519383
C9	H20	1.085559
C9	H21	1.090847
C10	H22	1.087615
C10	H23	1.092511
C12	H25	1.088090
C12	C13	1.518135
C12	H24	1.089236
C13	H26	1.090423
C13	H28	1.089802
C13	H27	1.090006
C14	C16	1.517170
C14	H29	1.089020
C14	H30	1.091981
C15	C17	1.507177
C15	H31	1.088922
C15	H32	1.091560
C16	H33	1.091978
C16	C18	1.521289
C16	H34	1.091735
C17	H38	1.088804
C17	H39	1.090105
C17	H40	1.089798
C18	H35	1.090954
C18	H37	1.090983
C18	H36	1.090009

Solvation input


CPCM Dielectric	-0.04971208Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.03432767	Eh
Nuclear Repulsion	1909.01387528	Eh
Electronic Energy	-3450.04820295	Eh
One Electron Energy	-5908.59037168	Eh
Two Electron Energy	2458.54216873	Eh
Potential Energy	-3076.99318103	Eh
Kinetic Energy	1535.95885336	Eh
Virial Ratio	2.00330443
Dispersion correction	-0.020460872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93057	-8.67805	0.25252
y	-3.20668	0.10092	-3.10576
z	-2.26874	2.34592	0.07717
μ [Debye]			7.92270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03432767	Eh
Final Single Point Energy	-1541.05478854
CPCM Dielectric	-0.04971208	Eh
Nuclear Repulsion	1909.01387528	Eh
Dispersion correction	-0.020460872	Eh

Report data

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