Imicyafos_CONF113_octanol

Title:	Imicyafos_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383082
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_CONF113_octanol
S	1.233534	1.484508	-0.621404
P	0.789097	-0.543320	-0.695988
O	0.925077	-0.888716	-2.246947
O	1.565295	-1.366949	0.258839
N	-0.896016	-0.728005	-0.604988
N	-2.896146	-0.527470	0.304868
N	-0.926985	0.095082	1.533563
N	-1.765110	0.961017	3.678324
C	-1.802778	-1.063455	-1.705443
C	-3.171103	-1.068379	-1.015786
C	-1.594879	-0.352641	0.508212
C	-3.983683	-0.227220	1.217849
C	-4.499432	1.193838	1.082652
C	2.083517	1.641892	0.991206
C	2.223062	-0.968563	-2.874637
C	3.571624	1.357454	0.922296
C	2.816872	-2.350841	-2.765254
C	4.222336	1.526110	2.287884
C	-1.434494	0.538405	2.647363
H	-1.752617	-0.310703	-2.491306
H	-1.562217	-2.033795	-2.132124
H	-3.585670	-2.074295	-0.927794
H	-3.895061	-0.447385	-1.543205
H	-4.779374	-0.940037	0.998425
H	-3.673542	-0.432570	2.240545
H	-5.338252	1.346382	1.762565
H	-3.732115	1.927120	1.331620
H	-4.850945	1.395986	0.070016
H	1.576664	1.004956	1.714079
H	1.897938	2.675157	1.290518
H	2.892651	-0.216461	-2.449174
H	2.051395	-0.698838	-3.915623
H	4.039470	2.031131	0.200849
H	3.735583	0.341622	0.558731
H	5.293399	1.327782	2.236189
H	4.093639	2.539845	2.672004
H	3.795616	0.838130	3.019900
H	3.747492	-2.379927	-3.333180
H	3.049231	-2.616082	-1.734763
H	2.150245	-3.107527	-3.180001

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	1.829686
S1	P2	2.077300
P2	O3	1.594761
P2	N5	1.697644
P2	O4	1.480724
O3	C15	1.444000
N5	C11	1.366939
N5	C9	1.464836
N6	C11	1.328612
N6	C10	1.453379
N6	C12	1.451351
N7	C11	1.303028
N7	C19	1.301788
N8	C19	1.162234
C9	C10	1.532307
C9	H21	1.086962
C9	H20	1.089372
C10	H23	1.089917
C10	H22	1.091547
C12	C13	1.517788
C12	H25	1.088239
C12	H24	1.090587
C13	H27	1.090166
C13	H28	1.090806
C13	H26	1.090491
C14	H30	1.091634
C14	C16	1.516613
C14	H29	1.088638
C15	C17	1.508399
C15	H32	1.088978
C15	H31	1.093172
C16	H33	1.092340
C16	C18	1.522071
C16	H34	1.091319
C17	H39	1.089153
C17	H38	1.090614
C17	H40	1.090404
C18	H37	1.091446
C18	H35	1.090496
C18	H36	1.091682

Solvation input


CPCM Dielectric	-0.04316811Eh
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	-1541.04613316	Eh
Nuclear Repulsion	1904.71904208	Eh
Electronic Energy	-3445.76517524	Eh
One Electron Energy	-5900.10067924	Eh
Two Electron Energy	2454.33550400	Eh
Potential Energy	-3076.99581888	Eh
Kinetic Energy	1535.94968571	Eh
Virial Ratio	2.00331811
Dispersion correction	-0.020152278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.13506	-5.53750	-1.40244
y	0.89113	-1.55060	-0.65947
z	-3.21136	-1.14977	-4.36114
μ [Debye]			11.76423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04613316	Eh
Final Single Point Energy	-1541.06628544
CPCM Dielectric	-0.04316811	Eh
Nuclear Repulsion	1904.71904208	Eh
Dispersion correction	-0.020152278	Eh

Report data

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