Imicyafos_CONF529_water

Title:	Imicyafos_CONF529_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382972
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_CONF529_water
S	1.816479	1.039027	0.231617
P	1.011520	-0.468727	-0.940278
O	0.630125	0.269086	-2.297902
O	1.870029	-1.676762	-1.040141
N	-0.501006	-0.916235	-0.344232
N	-2.505886	-0.783068	0.570009
N	-1.430228	1.187390	-0.297418
N	-2.925498	3.053446	0.283168
C	-0.843854	-2.306505	-0.030287
C	-2.047572	-2.130978	0.883385
C	-1.526769	-0.077852	-0.006867
C	-3.620168	-0.225652	1.319228
C	-3.233081	0.259514	2.704977
C	2.865042	0.063813	1.371242
C	1.650462	0.850614	-3.145467
C	2.089653	-0.710477	2.421478
C	1.055319	1.074319	-4.510300
C	3.036216	-1.384382	3.404914
C	-2.270560	2.119522	0.046885
H	-1.096310	-2.846885	-0.942227
H	-0.025948	-2.818697	0.467899
H	-1.772097	-2.203662	1.938005
H	-2.829220	-2.859685	0.679097
H	-4.083892	0.569373	0.738797
H	-4.367044	-1.015893	1.391691
H	-2.839023	-0.551028	3.317952
H	-2.483043	1.050025	2.664281
H	-4.112680	0.658528	3.209689
H	3.495492	0.820278	1.842535
H	3.520206	-0.581871	0.788001
H	2.510413	0.181008	-3.202467
H	1.980132	1.792390	-2.704310
H	1.461919	-1.467031	1.944020
H	1.418526	-0.032359	2.952253
H	2.480637	-1.939378	4.160886
H	3.700112	-2.087478	2.899795
H	3.658641	-0.652362	3.922578
H	0.204996	1.754954	-4.470022
H	1.810828	1.522265	-5.155602
H	0.736259	0.138269	-4.967744

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	1.830102
S1	P2	2.072346
P2	O3	1.591532
P2	O4	1.485382
P2	N5	1.686200
O3	C15	1.448319
N5	C9	1.465932
N5	C11	1.367074
N6	C12	1.453845
N6	C10	1.457778
N6	C11	1.337455
N7	C19	1.301373
N7	C11	1.301759
N8	C19	1.164898
C9	H21	1.086048
C9	H20	1.089669
C9	C10	1.521362
C10	H23	1.087989
C10	H22	1.092425
C12	C13	1.518395
C12	H24	1.088120
C12	H25	1.089750
C13	H27	1.090468
C13	H28	1.089789
C13	H26	1.089953
C14	H29	1.091707
C14	C16	1.517811
C14	H30	1.089182
C15	H32	1.090983
C15	C17	1.505659
C15	H31	1.091392
C16	H34	1.091777
C16	C18	1.522260
C16	H33	1.092882
C17	H39	1.089892
C17	H40	1.089607
C17	H38	1.089925
C18	H37	1.091440
C18	H35	1.090038
C18	H36	1.090984

Solvation input


CPCM Dielectric	-0.05119481Eh
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	-1541.03631237	Eh
Nuclear Repulsion	1918.12339703	Eh
Electronic Energy	-3459.15970941	Eh
One Electron Energy	-5926.44131657	Eh
Two Electron Energy	2467.28160716	Eh
Potential Energy	-3076.98180220	Eh
Kinetic Energy	1535.94548983	Eh
Virial Ratio	2.00331446
Dispersion correction	-0.020247723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.46923	-2.03892	0.43032
y	-9.01251	5.74455	-3.26796
z	11.98492	-10.74221	1.24271
μ [Debye]			8.95385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03631237	Eh
Final Single Point Energy	-1541.0565601
CPCM Dielectric	-0.05119481	Eh
Nuclear Repulsion	1918.12339703	Eh
Dispersion correction	-0.020247723	Eh

Report data

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