pyrazophos_CONF283_octanol

Title:	pyrazophos_CONF283_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397682
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF283_octanol
S	3.349041	1.280819	1.365977
P	3.348343	-0.022700	-0.037077
O	1.983131	-0.101912	-0.924642
O	3.489970	-1.553351	0.351602
O	4.411411	0.143567	-1.199592
O	-5.032918	0.987516	-1.463964
O	-5.960858	0.095351	0.359217
N	-1.322620	0.049458	-0.419064
N	-2.006810	-0.781344	1.689716
N	-0.234709	0.264740	-1.162983
C	-1.035433	-0.516441	0.810549
C	-3.591382	0.062321	0.106431
C	-2.577960	0.332067	-0.775451
C	-3.248422	-0.510067	1.380985
C	0.744881	-0.176564	-0.403219
C	0.333987	-0.682597	0.837354
C	-4.259357	-0.820595	2.435514
C	-4.983828	0.368623	-0.293871
C	4.479529	-2.013637	1.299359
C	4.938776	1.421337	-1.620814
C	-6.315612	1.329907	-2.014858
C	3.862690	-2.243704	2.655357
C	6.266335	1.698498	-0.963833
C	-6.966145	0.160196	-2.715447
H	-2.710246	0.761825	-1.757646
H	0.922061	-1.103457	1.634574
H	-4.968025	-1.579974	2.105783
H	-3.744157	-1.190218	3.319233
H	-4.837259	0.060111	2.714408
H	5.311799	-1.308516	1.360779
H	4.868238	-2.941311	0.881189
H	4.221120	2.216948	-1.412880
H	5.043974	1.344091	-2.702233
H	-6.960883	1.740524	-1.237106
H	-6.098882	2.128156	-2.722723
H	4.613880	-2.674963	3.318260
H	3.027581	-2.942785	2.600954
H	3.515415	-1.313453	3.103961
H	6.677112	2.625095	-1.366584
H	6.983555	0.901378	-1.162140
H	6.164649	1.818338	0.114630
H	-7.891587	0.499506	-3.182609
H	-6.324983	-0.239094	-3.501818
H	-7.219354	-0.647054	-2.028947

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	1.915130
P2	O3	1.630291
P2	O5	1.584045
P2	O4	1.585567
O3	C15	1.345629
O4	C19	1.445453
O5	C20	1.445074
O6	C18	1.324597
O6	C21	1.437366
O7	C18	1.206561
N8	C11	1.383715
N8	C13	1.335200
N8	N10	1.335407
N9	C14	1.307863
N9	C11	1.336668
N10	C15	1.315898
C11	C16	1.379724
C12	C14	1.438658
C12	C13	1.370220
C12	C18	1.480867
C13	H25	1.080231
C14	C17	1.493469
C15	C16	1.401401
C16	H26	1.076343
C17	H28	1.087663
C17	H29	1.089677
C17	H27	1.089766
C19	H30	1.092539
C19	H31	1.089284
C19	C22	1.507366
C20	H33	1.089266
C20	H32	1.091450
C20	C23	1.506936
C21	H35	1.088690
C21	C24	1.510709
C21	H34	1.090816
C22	H36	1.090739
C22	H38	1.089593
C22	H37	1.090450
C23	H40	1.090473
C23	H41	1.089855
C23	H39	1.090655
C24	H42	1.090786
C24	H43	1.090367
C24	H44	1.089518

Solvation input


CPCM Dielectric	-0.02971536Eh
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	-1825.71237179	Eh
Nuclear Repulsion	2437.21464649	Eh
Electronic Energy	-4262.92701828	Eh
One Electron Energy	-7351.17163707	Eh
Two Electron Energy	3088.24461879	Eh
Potential Energy	-3645.41976259	Eh
Kinetic Energy	1819.70739079	Eh
Virial Ratio	2.00329997
Dispersion correction	-0.019783161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35857	2.69172	0.33315
y	-2.04423	2.02269	-0.02154
z	-0.31336	-0.78107	-1.09443
μ [Debye]			2.90837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71237179	Eh
Final Single Point Energy	-1825.73215495
CPCM Dielectric	-0.02971536	Eh
Nuclear Repulsion	2437.21464649	Eh
Dispersion correction	-0.019783161	Eh

Report data

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