Imicyafos_CONF49_octanol

Title:	Imicyafos_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383042
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_CONF49_octanol
S	1.803906	1.048249	0.043544
P	0.951860	-0.525334	-1.015508
O	0.495686	0.080530	-2.406536
O	1.806683	-1.732357	-1.111397
N	-0.492409	-0.975200	-0.250779
N	-2.452998	-0.790283	0.740294
N	-1.458930	1.098010	-0.377229
N	-2.953061	2.996525	0.083749
C	-0.791419	-2.336318	0.192596
C	-1.968227	-2.105314	1.135360
C	-1.523876	-0.132578	0.043362
C	-3.632281	-0.224509	1.369190
C	-3.360873	0.402000	2.726073
C	2.897746	0.120048	1.180638
C	0.639633	1.428150	-2.894262
C	2.165345	-0.560138	2.322266
C	1.956193	1.625955	-3.601561
C	3.147533	-1.177204	3.307437
C	-2.292846	2.056604	-0.094606
H	-1.065777	-2.960158	-0.658682
H	0.056335	-2.789804	0.698860
H	-1.656889	-2.098206	2.183048
H	-2.748942	-2.854297	1.012486
H	-4.090546	0.495368	0.693420
H	-4.349647	-1.039826	1.470018
H	-4.293098	0.781286	3.145357
H	-2.953320	-0.323846	3.430489
H	-2.664614	1.237708	2.656094
H	3.572635	0.889743	1.561046
H	3.500810	-0.579989	0.603575
H	0.511979	2.142729	-2.080482
H	-0.196005	1.572998	-3.577120
H	1.504741	-1.337804	1.932304
H	1.529646	0.166797	2.832271
H	2.619801	-1.671964	4.123390
H	3.781769	-1.923280	2.825746
H	3.799707	-0.420780	3.747614
H	2.803201	1.509832	-2.925190
H	2.075337	0.929483	-4.431242
H	1.991734	2.637829	-4.007336

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	1.830581
S1	P2	2.079360
P2	O3	1.584337
P2	O4	1.482168
P2	N5	1.695023
O3	C15	1.440374
N5	C9	1.462406
N5	C11	1.363985
N6	C12	1.451316
N6	C10	1.456155
N6	C11	1.334750
N7	C19	1.301612
N7	C11	1.302099
N8	C19	1.162388
C9	H21	1.086572
C9	H20	1.090469
C9	C10	1.525465
C10	H23	1.088848
C10	H22	1.092992
C12	C13	1.518982
C12	H24	1.088529
C12	H25	1.090652
C13	H28	1.089992
C13	H26	1.090275
C13	H27	1.090483
C14	H29	1.092070
C14	C16	1.517359
C14	H30	1.089376
C15	H31	1.090485
C15	C17	1.507557
C15	H32	1.088837
C16	C18	1.521849
C16	H33	1.092352
C16	H34	1.092086
C17	H39	1.089789
C17	H40	1.090782
C17	H38	1.090131
C18	H36	1.091289
C18	H35	1.090444
C18	H37	1.091450

Solvation input


CPCM Dielectric	-0.04147905Eh
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	-1541.04448291	Eh
Nuclear Repulsion	1932.72808844	Eh
Electronic Energy	-3473.77257135	Eh
One Electron Energy	-5955.42943748	Eh
Two Electron Energy	2481.65686613	Eh
Potential Energy	-3076.99990736	Eh
Kinetic Energy	1535.95542445	Eh
Virial Ratio	2.00331329
Dispersion correction	-0.021035983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.10467	-3.08158	0.02310
y	-5.29339	2.80267	-2.49073
z	15.14504	-13.40161	1.74343
μ [Debye]			7.72798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04448291	Eh
Final Single Point Energy	-1541.0655189
CPCM Dielectric	-0.04147905	Eh
Nuclear Repulsion	1932.72808844	Eh
Dispersion correction	-0.021035983	Eh

Report data

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