Imicyafos_CONF470_water

Title:	Imicyafos_CONF470_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382977
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_CONF470_water
S	2.256908	0.913428	0.472112
P	1.345489	-0.273704	-0.951507
O	1.172554	0.814580	-2.094953
O	2.078053	-1.521900	-1.289532
N	-0.206703	-0.704079	-0.427402
N	-2.185865	-0.556052	0.547035
N	-0.997375	1.434297	-0.099401
N	-2.460802	3.292194	0.581756
C	-0.670001	-2.090475	-0.316209
C	-1.795642	-1.953853	0.693733
C	-1.169813	0.151008	0.037327
C	-3.234049	-0.024458	1.404183
C	-2.761299	0.318481	2.805653
C	3.043642	-0.370586	1.519475
C	0.259653	0.660818	-3.206439
C	2.092637	-1.281959	2.275513
C	0.579570	-0.523368	-4.085590
C	1.084552	-0.563001	3.153932
C	-1.821649	2.360623	0.298666
H	-1.029593	-2.442921	-1.283461
H	0.114645	-2.756201	0.030106
H	-1.455453	-2.150091	1.714090
H	-2.632446	-2.612970	0.473684
H	-3.693990	0.836925	0.924097
H	-4.008869	-0.789287	1.445975
H	-2.003831	1.102580	2.802584
H	-3.606488	0.676526	3.393439
H	-2.348775	-0.552114	3.315926
H	3.641121	0.219457	2.216956
H	3.737109	-0.941708	0.904582
H	0.356598	1.590309	-3.763615
H	-0.762836	0.605893	-2.829517
H	2.720476	-1.928565	2.894671
H	1.582342	-1.951872	1.581125
H	1.581400	0.078862	3.883650
H	0.409515	0.064265	2.571273
H	0.474471	-1.279453	3.704369
H	-0.048671	-0.470725	-4.975124
H	1.619168	-0.512732	-4.412202
H	0.373543	-1.475711	-3.597036

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	C14	1.834288
S1	P2	2.065589
P2	O3	1.587998
P2	O4	1.486238
P2	N5	1.693874
O3	C15	1.446524
N5	C9	1.465982
N5	C11	1.369207
N6	C12	1.454642
N6	C10	1.458644
N6	C11	1.338693
N7	C19	1.302292
N7	C11	1.302022
N8	C19	1.164681
C9	H21	1.085723
C9	H20	1.090459
C9	C10	1.518458
C10	H22	1.093328
C10	H23	1.087703
C12	C13	1.518294
C12	H24	1.088122
C12	H25	1.089521
C13	H26	1.090219
C13	H27	1.089969
C13	H28	1.090179
C14	H29	1.091610
C14	H30	1.088655
C14	C16	1.518751
C15	H31	1.088024
C15	C17	1.509155
C15	H32	1.091133
C16	H34	1.091494
C16	H33	1.093452
C16	C18	1.518142
C17	H39	1.089749
C17	H40	1.089995
C17	H38	1.090288
C18	H37	1.090176
C18	H35	1.091483
C18	H36	1.090243

Solvation input


CPCM Dielectric	-0.05502903Eh
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	-1541.03537708	Eh
Nuclear Repulsion	1976.45900023	Eh
Electronic Energy	-3517.49437732	Eh
One Electron Energy	-6042.54010277	Eh
Two Electron Energy	2525.04572545	Eh
Potential Energy	-3076.98016485	Eh
Kinetic Energy	1535.94478776	Eh
Virial Ratio	2.00331430
Dispersion correction	-0.024343975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.55213	6.47155	-1.08058
y	-13.76494	9.72521	-4.03973
z	10.73156	-9.87892	0.85264
μ [Debye]			10.84787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03537708	Eh
Final Single Point Energy	-1541.05972106
CPCM Dielectric	-0.05502903	Eh
Nuclear Repulsion	1976.45900023	Eh
Dispersion correction	-0.024343975	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License