Imicyafos_CONF616_octanol

Title:	Imicyafos_CONF616_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383021
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_CONF616_octanol
S	2.032988	1.140826	0.437392
P	1.264993	-0.211486	-0.925608
O	1.003722	0.801111	-2.119247
O	2.096650	-1.408632	-1.201874
N	-0.253680	-0.754320	-0.397298
N	-2.247548	-0.724799	0.547249
N	-1.218207	1.322160	-0.185034
N	-2.738868	3.101305	0.572982
C	-0.586022	-2.169041	-0.218549
C	-1.787204	-2.094812	0.716990
C	-1.293335	0.038073	0.009308
C	-3.459949	-0.276070	1.205916
C	-3.260308	0.089845	2.666406
C	3.034686	0.020444	1.481380
C	0.370026	0.375209	-3.345264
C	2.225616	-0.872551	2.403696
C	1.403047	0.154840	-4.420668
C	3.134648	-1.651075	3.342982
C	-2.064357	2.213951	0.243371
H	-0.842555	-2.619704	-1.177854
H	0.239449	-2.724688	0.217562
H	-1.509648	-2.279459	1.757925
H	-2.569943	-2.798828	0.438852
H	-3.888688	0.555862	0.650540
H	-4.176954	-1.093387	1.120292
H	-4.218781	0.365143	3.107295
H	-2.861697	-0.747686	3.239890
H	-2.585413	0.937331	2.785347
H	3.655228	0.706906	2.061622
H	3.706112	-0.553995	0.843508
H	-0.318972	1.174855	-3.614539
H	-0.224273	-0.527396	-3.183220
H	1.625232	-1.571540	1.816302
H	1.525380	-0.264016	2.980106
H	3.832496	-2.283626	2.791722
H	3.721102	-0.981441	3.974517
H	2.553508	-2.298354	4.000547
H	1.996660	1.053152	-4.591988
H	2.075409	-0.665335	-4.168476
H	0.901473	-0.096211	-5.356052

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	1.829909
S1	P2	2.067930
P2	O3	1.586943
P2	O4	1.483622
P2	N5	1.697100
O3	C15	1.444327
N5	C9	1.464185
N5	C11	1.368977
N6	C12	1.450902
N6	C10	1.455220
N6	C11	1.334870
N7	C19	1.301842
N7	C11	1.300881
N8	C19	1.162328
C9	H21	1.086434
C9	H20	1.090492
C9	C10	1.524330
C10	H22	1.093013
C10	H23	1.088889
C12	C13	1.518809
C12	H24	1.088288
C12	H25	1.090612
C13	H28	1.089891
C13	H26	1.090341
C13	H27	1.090520
C14	H29	1.092238
C14	C16	1.517465
C14	H30	1.089804
C15	C17	1.507378
C15	H31	1.089340
C15	H32	1.092770
C16	H34	1.092197
C16	C18	1.521413
C16	H33	1.092739
C17	H38	1.090271
C17	H40	1.090663
C17	H39	1.090119
C18	H36	1.091409
C18	H37	1.090452
C18	H35	1.091330

Solvation input


CPCM Dielectric	-0.04517294Eh
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	-1541.04716325	Eh
Nuclear Repulsion	1926.10277836	Eh
Electronic Energy	-3467.14994161	Eh
One Electron Energy	-5942.11056702	Eh
Two Electron Energy	2474.96062541	Eh
Potential Energy	-3077.00401800	Eh
Kinetic Energy	1535.95685475	Eh
Virial Ratio	2.00331410
Dispersion correction	-0.021072783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10320	0.51764	-0.58556
y	-15.18191	11.17422	-4.00769
z	9.94967	-9.34958	0.60009
μ [Debye]			10.40728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04716325	Eh
Final Single Point Energy	-1541.06823603
CPCM Dielectric	-0.04517294	Eh
Nuclear Repulsion	1926.10277836	Eh
Dispersion correction	-0.021072783	Eh

Report data

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