Imicyafos_CONF152_octanol

Title:	Imicyafos_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383078
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_CONF152_octanol
S	1.956983	0.844061	0.068270
P	1.006912	-0.626300	-1.040689
O	0.583449	0.109001	-2.386159
O	1.781012	-1.884730	-1.169218
N	-0.485215	-0.963834	-0.318837
N	-2.421220	-0.688637	0.702190
N	-1.260256	1.197843	-0.238986
N	-2.603760	3.160454	0.386852
C	-0.941538	-2.327144	-0.040126
C	-2.064622	-2.076370	0.957838
C	-1.434024	-0.054892	0.061289
C	-3.508767	-0.073270	1.441532
C	-3.117181	0.366946	2.841794
C	2.860842	-0.197368	1.276224
C	1.448946	0.193927	-3.541147
C	1.991984	-0.876106	2.320420
C	2.397494	1.364372	-3.471639
C	1.166873	0.079162	3.164578
C	-2.017026	2.192088	0.124072
H	-1.305150	-2.798871	-0.954088
H	-0.148117	-2.939551	0.378863
H	-1.729808	-2.202638	1.991107
H	-2.919363	-2.729763	0.790005
H	-3.910137	0.761188	0.869759
H	-4.306747	-0.814845	1.490151
H	-3.990387	0.771139	3.354718
H	-2.741717	-0.466820	3.436437
H	-2.353798	1.145301	2.825639
H	3.548093	0.506768	1.750491
H	3.467928	-0.917138	0.729223
H	0.769040	0.300063	-4.385245
H	1.989221	-0.745912	-3.667518
H	2.669171	-1.442222	2.966616
H	1.346421	-1.619351	1.846673
H	0.596638	-0.463144	3.919986
H	1.803457	0.798354	3.684224
H	0.456772	0.646310	2.560986
H	2.909750	1.455057	-4.430533
H	1.867090	2.299154	-3.288136
H	3.157029	1.238409	-2.701071

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	1.833218
S1	P2	2.072290
P2	O3	1.590685
P2	O4	1.483036
P2	N5	1.691580
O3	C15	1.445785
N5	C9	1.464420
N5	C11	1.367812
N6	C12	1.451917
N6	C10	1.455445
N6	C11	1.336766
N7	C11	1.299887
N7	C19	1.301167
N8	C19	1.162344
C9	H21	1.086329
C9	H20	1.090902
C9	C10	1.523200
C10	H23	1.088886
C10	H22	1.093476
C12	H24	1.088275
C12	C13	1.519165
C12	H25	1.090445
C13	H28	1.090344
C13	H26	1.090391
C13	H27	1.090752
C14	C16	1.518534
C14	H30	1.088959
C14	H29	1.092269
C15	C17	1.508150
C15	H31	1.089054
C15	H32	1.091405
C16	C18	1.518535
C16	H33	1.093910
C16	H34	1.092520
C17	H39	1.090330
C17	H38	1.090921
C17	H40	1.089282
C18	H36	1.092020
C18	H35	1.090828
C18	H37	1.090974

Solvation input


CPCM Dielectric	-0.04269932Eh
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	-1541.04374481	Eh
Nuclear Repulsion	1954.49413448	Eh
Electronic Energy	-3495.53787929	Eh
One Electron Energy	-5999.20974020	Eh
Two Electron Energy	2503.67186091	Eh
Potential Energy	-3076.99697698	Eh
Kinetic Energy	1535.95323217	Eh
Virial Ratio	2.00331424
Dispersion correction	-0.022600406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17691	-0.04356	0.13335
y	-5.81264	2.40262	-3.41002
z	13.51324	-12.51709	0.99615
μ [Debye]			9.03620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04374481	Eh
Final Single Point Energy	-1541.06634522
CPCM Dielectric	-0.04269932	Eh
Nuclear Repulsion	1954.49413448	Eh
Dispersion correction	-0.022600406	Eh

Report data

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