Imicyafos_CONF394_octanol

Title:	Imicyafos_CONF394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383053
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_CONF394_octanol
S	1.433684	0.705414	1.115249
P	0.776460	-0.525145	-0.434038
O	0.546945	0.397892	-1.710143
O	1.601339	-1.745023	-0.613987
N	-0.821499	-0.958311	-0.098862
N	-2.883983	-0.772938	0.654701
N	-1.517796	1.183718	0.319076
N	-2.964021	3.095269	0.872986
C	-1.232605	-2.339767	0.154701
C	-2.741057	-2.179701	0.305446
C	-1.793664	-0.087870	0.307502
C	-4.190319	-0.224888	0.969349
C	-5.018413	0.109768	-0.258954
C	3.051800	-0.058489	1.506542
C	1.559851	1.261630	-2.257085
C	4.171149	0.366904	0.575188
C	2.496668	0.521411	-3.179113
C	5.501264	-0.240001	0.997304
C	-2.333288	2.149699	0.629492
H	-0.967845	-2.992733	-0.672084
H	-0.772672	-2.718727	1.068680
H	-3.147765	-2.813156	1.092083
H	-3.269498	-2.399782	-0.625529
H	-4.700285	-0.974319	1.575554
H	-4.072472	0.647482	1.609406
H	-4.551087	0.888194	-0.862435
H	-5.173348	-0.766183	-0.889708
H	-5.998749	0.473483	0.050065
H	2.937265	-1.141287	1.539787
H	3.253138	0.272785	2.527474
H	2.105321	1.752690	-1.447426
H	1.013141	2.033912	-2.796749
H	4.243777	1.456871	0.570949
H	3.937793	0.063313	-0.447969
H	5.471072	-1.330237	0.964805
H	6.304905	0.086633	0.336770
H	5.771279	0.054014	2.013185
H	3.089388	-0.225920	-2.651635
H	1.954661	0.027186	-3.985682
H	3.187813	1.234607	-3.630004

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	P2	2.084828
S1	C14	1.831654
P2	O4	1.483546
P2	N5	1.689215
P2	O3	1.591577
O3	C15	1.439155
N5	C9	1.463463
N5	C11	1.366713
N6	C12	1.451164
N6	C10	1.456499
N6	C11	1.333664
N7	C11	1.301220
N7	C19	1.301731
N8	C19	1.162418
C9	C10	1.524393
C9	H20	1.086295
C9	H21	1.091103
C10	H22	1.088795
C10	H23	1.092886
C12	H25	1.088389
C12	C13	1.518704
C12	H24	1.090503
C13	H26	1.090197
C13	H28	1.090339
C13	H27	1.090480
C14	H29	1.089346
C14	C16	1.517011
C14	H30	1.092054
C15	H31	1.092806
C15	C17	1.508538
C15	H32	1.089288
C16	H33	1.092392
C16	H34	1.092462
C16	C18	1.521749
C17	H40	1.090703
C17	H38	1.089979
C17	H39	1.090222
C18	H36	1.090337
C18	H35	1.091138
C18	H37	1.091498

Solvation input


CPCM Dielectric	-0.04122485Eh
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	-1541.04673419	Eh
Nuclear Repulsion	1903.54707282	Eh
Electronic Energy	-3444.59380701	Eh
One Electron Energy	-5897.52103265	Eh
Two Electron Energy	2452.92722564	Eh
Potential Energy	-3077.00730930	Eh
Kinetic Energy	1535.96057511	Eh
Virial Ratio	2.00331139
Dispersion correction	-0.020123906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.57869	-9.40443	0.17425
y	-5.86834	2.94209	-2.92625
z	-4.15998	3.99988	-0.16011
μ [Debye]			7.46222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04673419	Eh
Final Single Point Energy	-1541.0668581
CPCM Dielectric	-0.04122485	Eh
Nuclear Repulsion	1903.54707282	Eh
Dispersion correction	-0.020123906	Eh

Report data

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