Imicyafos_CONF48_octanol

Title:	Imicyafos_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383045
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_CONF48_octanol
S	1.635514	1.117388	0.373910
P	0.764616	-0.417388	-0.733709
O	0.207103	0.239697	-2.070432
O	1.616659	-1.620308	-0.898371
N	-0.684481	-0.862284	0.016649
N	-2.557773	-0.622202	1.153109
N	-1.468045	1.284552	0.158455
N	-2.914708	3.210093	0.657018
C	-0.910553	-2.180600	0.609579
C	-2.363844	-2.062624	1.055513
C	-1.626473	0.026117	0.451812
C	-3.818372	-0.084026	1.630496
C	-4.901582	-0.036427	0.567456
C	3.309400	0.444449	0.717474
C	0.805988	1.340842	-2.778596
C	3.447981	-0.094569	2.130292
C	2.157934	1.006596	-3.359261
C	2.587636	-1.308078	2.434390
C	-2.278747	2.257484	0.460025
H	-0.764263	-2.974801	-0.116856
H	-0.240076	-2.343709	1.454427
H	-2.541303	-2.539091	2.018229
H	-3.051215	-2.492912	0.322906
H	-4.130785	-0.721831	2.458034
H	-3.652310	0.902354	2.059666
H	-5.825354	0.341436	1.006381
H	-4.632509	0.623521	-0.257450
H	-5.109630	-1.026162	0.159459
H	3.980743	1.289493	0.562469
H	3.559279	-0.306493	-0.030246
H	0.865269	2.206335	-2.117044
H	0.094939	1.576664	-3.568826
H	3.232991	0.703217	2.845465
H	4.503272	-0.349143	2.267218
H	2.796499	-2.132419	1.751731
H	2.772936	-1.663670	3.448502
H	1.524136	-1.072802	2.365683
H	2.907352	0.821037	-2.588216
H	2.112464	0.138046	-4.016298
H	2.503430	1.855988	-3.950401

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	1.836512
S1	P2	2.083464
P2	O3	1.590412
P2	O4	1.483276
P2	N5	1.691405
O3	C15	1.439680
N5	C9	1.463090
N5	C11	1.366006
N6	C12	1.451427
N6	C10	1.456691
N6	C11	1.333962
N7	C19	1.301837
N7	C11	1.301851
N8	C19	1.162203
C9	C10	1.524739
C9	H20	1.086215
C9	H21	1.090831
C10	H22	1.088731
C10	H23	1.092858
C12	H25	1.088443
C12	C13	1.518441
C12	H24	1.090512
C13	H26	1.090317
C13	H27	1.090138
C13	H28	1.090560
C14	H29	1.090334
C14	C16	1.518486
C14	H30	1.088778
C15	H31	1.090983
C15	C17	1.508857
C15	H32	1.088883
C16	H34	1.094164
C16	C18	1.518313
C16	H33	1.092774
C17	H39	1.090020
C17	H40	1.091000
C17	H38	1.091132
C18	H36	1.090507
C18	H37	1.091379
C18	H35	1.090498

Solvation input


CPCM Dielectric	-0.04068217Eh
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	-1541.04431286	Eh
Nuclear Repulsion	1935.51633832	Eh
Electronic Energy	-3476.56065118	Eh
One Electron Energy	-5961.46744874	Eh
Two Electron Energy	2484.90679756	Eh
Potential Energy	-3077.00572965	Eh
Kinetic Energy	1535.96141679	Eh
Virial Ratio	2.00330926
Dispersion correction	-0.021231931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.80947	-2.50558	0.30389
y	-8.08366	5.37923	-2.70443
z	4.90234	-4.14906	0.75328
μ [Debye]			7.17747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04431286	Eh
Final Single Point Energy	-1541.06554479
CPCM Dielectric	-0.04068217	Eh
Nuclear Repulsion	1935.51633832	Eh
Dispersion correction	-0.021231931	Eh

Report data

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