Imicyafos_CONF498_octanol

Title:	Imicyafos_CONF498_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383040
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_CONF498_octanol
S	1.482778	0.472482	1.475560
P	0.919659	-0.485587	-0.274204
O	0.965551	0.690152	-1.344062
O	1.686538	-1.712700	-0.605518
N	-0.718120	-0.896699	-0.114197
N	-2.831430	-0.722695	0.490084
N	-1.393238	1.209426	0.490327
N	-2.842686	3.102905	1.097262
C	-1.186598	-2.281503	-0.030150
C	-2.696572	-2.083096	-0.013151
C	-1.699130	-0.042150	0.310517
C	-4.139794	-0.169951	0.788664
C	-4.864546	0.373666	-0.429353
C	3.200602	-0.149724	1.616261
C	0.668752	0.437642	-2.735196
C	4.167550	0.481650	0.631822
C	1.942169	0.347684	-3.536273
C	5.586916	-0.015781	0.860876
C	-2.212642	2.166877	0.817588
H	-0.855420	-2.867454	-0.882390
H	-0.830755	-2.753217	0.887501
H	-3.201160	-2.788184	0.645005
H	-3.130522	-2.167965	-1.012906
H	-4.717075	-0.976985	1.240314
H	-4.042427	0.594442	1.557734
H	-4.340271	1.220547	-0.871570
H	-4.988265	-0.390541	-1.197257
H	-5.858397	0.715501	-0.138890
H	3.194423	-1.236684	1.544297
H	3.476928	0.101283	2.642430
H	0.055217	1.276639	-3.061484
H	0.068539	-0.468489	-2.848801
H	4.130007	1.568157	0.734236
H	3.862614	0.253721	-0.392320
H	6.279687	0.446057	0.156818
H	5.935821	0.219811	1.867955
H	5.656840	-1.096846	0.729858
H	1.696081	0.242598	-4.593618
H	2.546864	1.247758	-3.422954
H	2.541472	-0.514741	-3.244329

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	1.832445
S1	P2	2.072842
P2	O4	1.484479
P2	O3	1.590303
P2	N5	1.696153
O3	C15	1.444682
N5	C9	1.464315
N5	C11	1.368582
N6	C12	1.451376
N6	C10	1.456751
N6	C11	1.333225
N7	C11	1.300901
N7	C19	1.302012
N8	C19	1.162464
C9	C10	1.523048
C9	H20	1.085970
C9	H21	1.091431
C10	H22	1.088544
C10	H23	1.093172
C12	H25	1.088690
C12	C13	1.518009
C12	H24	1.090204
C13	H26	1.089783
C13	H28	1.090394
C13	H27	1.090411
C14	H30	1.091963
C14	H29	1.089357
C14	C16	1.517479
C15	H32	1.092811
C15	C17	1.507119
C15	H31	1.089406
C16	H34	1.092614
C16	H33	1.091969
C16	C18	1.521349
C17	H38	1.090679
C17	H39	1.090243
C17	H40	1.090033
C18	H36	1.091534
C18	H37	1.091218
C18	H35	1.090378

Solvation input


CPCM Dielectric	-0.04359128Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.04744226	Eh
Nuclear Repulsion	1903.53281648	Eh
Electronic Energy	-3444.58025873	Eh
One Electron Energy	-5897.48027006	Eh
Two Electron Energy	2452.90001133	Eh
Potential Energy	-3077.00942423	Eh
Kinetic Energy	1535.96198198	Eh
Virial Ratio	2.00331093
Dispersion correction	-0.019990263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01768	-6.67804	-0.66036
y	-6.67247	3.21584	-3.45663
z	-9.17258	8.03762	-1.13496
μ [Debye]			9.39864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04744226	Eh
Final Single Point Energy	-1541.06743252
CPCM Dielectric	-0.04359128	Eh
Nuclear Repulsion	1903.53281648	Eh
Dispersion correction	-0.019990263	Eh

Report data

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