pyrazophos_CONF189_octanol

Title:	pyrazophos_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397716
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_CONF189_octanol
S	3.607430	-0.381453	-1.794843
P	3.354428	0.102056	0.040525
O	1.909779	0.748995	0.427444
O	4.300884	1.221960	0.642680
O	3.424913	-1.048802	1.130436
O	-5.207061	1.027073	0.601476
O	-5.936995	-0.732982	-0.551955
N	-1.365229	0.144415	0.103885
N	-1.864884	-1.993269	-0.780675
N	-0.338312	0.930489	0.440571
C	-0.966530	-1.086898	-0.382782
C	-3.597041	-0.450158	-0.190646
C	-2.657576	0.462918	0.210948
C	-3.140433	-1.712624	-0.706730
C	0.714667	0.188326	0.169724
C	0.413119	-1.081142	-0.342384
C	-4.068577	-2.783520	-1.178722
C	-5.029372	-0.091902	-0.080958
C	4.884869	2.278750	-0.148412
C	4.279152	-2.203804	0.993420
C	-6.548428	1.519815	0.762196
C	3.882212	3.339244	-0.527867
C	5.736828	-1.872285	1.191187
C	-6.474591	2.792676	1.565156
H	-2.876614	1.442596	0.610341
H	1.075352	-1.871703	-0.649382
H	-4.650480	-2.460357	-2.041138
H	-3.484102	-3.654837	-1.464816
H	-4.775179	-3.078631	-0.403663
H	5.358096	1.846945	-1.032291
H	5.668987	2.690202	0.484829
H	4.107591	-2.664861	0.018660
H	3.928028	-2.894730	1.757913
H	-6.991668	1.700465	-0.219278
H	-7.153406	0.769606	1.275160
H	3.127958	2.965535	-1.221153
H	4.407928	4.154853	-1.026068
H	3.380207	3.751086	0.347598
H	6.310454	-2.800011	1.191098
H	5.909889	-1.372078	2.144058
H	6.130010	-1.245733	0.389560
H	-6.046366	2.622767	2.553312
H	-5.888133	3.558482	1.057089
H	-7.482780	3.183244	1.703127

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	1.914776
P2	O4	1.585104
P2	O3	1.629493
P2	O5	1.586615
O3	C15	1.345014
O4	C19	1.443492
O5	C20	1.443096
O6	C21	1.438016
O6	C18	1.322647
O7	C18	1.206897
N8	C13	1.335315
N8	C11	1.382728
N8	N10	1.336349
N9	C14	1.308149
N9	C11	1.336737
N10	C15	1.316408
C11	C16	1.380252
C12	C13	1.370248
C12	C18	1.480524
C12	C14	1.438282
C13	H25	1.080399
C14	C17	1.493669
C15	C16	1.401690
C16	H26	1.076005
C17	H28	1.087499
C17	H27	1.089407
C17	H29	1.089538
C19	H30	1.091623
C19	C22	1.507964
C19	H31	1.088636
C20	H32	1.091863
C20	C23	1.507924
C20	H33	1.088630
C21	H34	1.091965
C21	C24	1.506775
C21	H35	1.091762
C22	H37	1.090779
C22	H36	1.090506
C22	H38	1.089982
C23	H40	1.090009
C23	H39	1.090744
C23	H41	1.090764
C24	H43	1.090194
C24	H42	1.090274
C24	H44	1.089965

Solvation input


CPCM Dielectric	-0.02983068Eh
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	-1825.71449834	Eh
Nuclear Repulsion	2439.61110797	Eh
Electronic Energy	-4265.32560631	Eh
One Electron Energy	-7355.89632971	Eh
Two Electron Energy	3090.57072340	Eh
Potential Energy	-3645.42194596	Eh
Kinetic Energy	1819.70744762	Eh
Virial Ratio	2.00330111
Dispersion correction	-0.019526621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.82682	2.89925	0.07242
y	6.36628	-5.51932	0.84696
z	5.28286	-4.18506	1.09780
μ [Debye]			3.52911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71449834	Eh
Final Single Point Energy	-1825.73402496
CPCM Dielectric	-0.02983068	Eh
Nuclear Repulsion	2439.61110797	Eh
Dispersion correction	-0.019526621	Eh

Report data

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