pyrazophos_CONF49_octanol

Title:	pyrazophos_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397670
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_CONF49_octanol
S	3.162434	2.165686	0.399546
P	3.413887	0.275359	0.221264
O	2.377056	-0.680103	1.051759
O	4.778580	-0.321108	0.774848
O	3.317442	-0.381005	-1.217911
O	-5.360762	0.173425	-0.923822
O	-3.833626	0.688397	-2.460114
N	-0.827470	-0.318800	0.057681
N	-2.332663	-1.360517	1.555900
N	0.474030	-0.094317	-0.143148
C	-1.081319	-1.038179	1.212842
C	-3.107408	-0.230424	-0.406536
C	-1.816308	0.076479	-0.744285
C	-3.331839	-0.984211	0.798261
C	1.044104	-0.671148	0.892498
C	0.151974	-1.276950	1.784808
C	-4.685221	-1.412141	1.267298
C	-4.126417	0.251996	-1.370572
C	5.508375	0.262478	1.873837
C	3.608995	0.335319	-2.437920
C	-6.428656	0.595363	-1.790943
C	4.815760	0.082246	3.201581
C	2.339163	0.763322	-3.126804
C	-7.726110	0.343356	-1.068034
H	-1.533899	0.629959	-1.629050
H	0.371222	-1.808076	2.695260
H	-5.220067	-1.978040	0.505111
H	-4.568908	-2.042454	2.145873
H	-5.308125	-0.559895	1.538545
H	5.689412	1.318442	1.664144
H	6.468531	-0.250480	1.864538
H	4.175461	-0.362183	-3.053745
H	4.252110	1.192950	-2.232131
H	-6.308537	1.654691	-2.026283
H	-6.384947	0.032803	-2.725544
H	3.888489	0.652755	3.263823
H	5.474481	0.445360	3.991509
H	4.598378	-0.966281	3.405079
H	1.686535	-0.086246	-3.328884
H	2.593597	1.223572	-4.082351
H	1.787745	1.495946	-2.538286
H	-7.788136	0.910518	-0.138815
H	-8.553984	0.656967	-1.704047
H	-7.863076	-0.714414	-0.841721

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	1.915294
P2	O5	1.584721
P2	O4	1.588904
P2	O3	1.636352
O3	C15	1.342462
O4	C19	1.442550
O5	C20	1.444488
O6	C18	1.315054
O6	C21	1.438863
O7	C18	1.209659
N8	C11	1.384320
N8	C13	1.333115
N8	N10	1.335899
N9	C11	1.336956
N9	C14	1.309189
N10	C15	1.315401
C11	C16	1.380278
C12	C14	1.438784
C12	C18	1.483399
C12	C13	1.369381
C13	H25	1.081159
C14	C17	1.494912
C15	C16	1.399682
C16	H26	1.076609
C17	H28	1.087528
C17	H29	1.089912
C17	H27	1.089601
C19	H30	1.091698
C19	C22	1.508345
C19	H31	1.088628
C20	H33	1.091548
C20	C23	1.506725
C20	H32	1.089327
C21	H35	1.091725
C21	H34	1.091783
C21	C24	1.506483
C22	H38	1.089989
C22	H37	1.090757
C22	H36	1.090498
C23	H40	1.090705
C23	H41	1.089566
C23	H39	1.090195
C24	H42	1.090398
C24	H43	1.090064
C24	H44	1.090346

Solvation input


CPCM Dielectric	-0.02952871Eh
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	-1825.71257675	Eh
Nuclear Repulsion	2468.46444011	Eh
Electronic Energy	-4294.17701686	Eh
One Electron Energy	-7414.13129055	Eh
Two Electron Energy	3119.95427369	Eh
Potential Energy	-3645.42358668	Eh
Kinetic Energy	1819.71100993	Eh
Virial Ratio	2.00329809
Dispersion correction	-0.020261202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.86448	13.63666	-1.22782
y	0.48341	-0.93664	-0.45322
z	-2.96417	2.85788	-0.10629
μ [Debye]			3.33764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71257675	Eh
Final Single Point Energy	-1825.73283795
CPCM Dielectric	-0.02952871	Eh
Nuclear Repulsion	2468.46444011	Eh
Dispersion correction	-0.020261202	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License