pyrazophos_CONF262_water

Title:	pyrazophos_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397640
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_CONF262_water
S	2.893752	0.700135	2.428448
P	3.218281	0.388772	0.570663
O	2.305762	-0.801710	-0.093360
O	4.650598	-0.116268	0.110913
O	2.956410	1.662802	-0.331820
O	-4.509040	0.579025	-1.888661
O	-5.699029	0.057343	-0.069828
N	-1.044802	-0.462972	-0.215062
N	-2.148797	-1.861858	1.350184
N	0.173290	-0.121575	-0.645494
C	-1.017763	-1.401746	0.801805
C	-3.371200	-0.453028	-0.149539
C	-2.203561	0.000452	-0.698566
C	-3.299027	-1.415581	0.915547
C	0.969614	-0.852981	0.106292
C	0.316175	-1.669963	1.029614
C	-4.514795	-1.979980	1.571311
C	-4.651894	0.076580	-0.673395
C	5.482057	-0.966834	0.934235
C	3.211191	1.695559	-1.760682
C	-5.632987	1.222264	-2.518592
C	4.958492	-2.377671	1.033298
C	2.301203	2.723605	-2.377291
C	-5.818013	2.641743	-2.037911
H	-2.135189	0.725284	-1.496703
H	0.748366	-2.346916	1.746163
H	-5.219489	-2.381027	0.844044
H	-4.220061	-2.779560	2.245903
H	-5.041156	-1.221638	2.150578
H	5.585111	-0.513286	1.921405
H	6.455999	-0.945201	0.450100
H	3.035533	0.713718	-2.202715
H	4.259397	1.955101	-1.909661
H	-5.389668	1.204542	-3.578880
H	-6.534394	0.626566	-2.373248
H	4.025454	-2.435179	1.594447
H	5.694512	-2.983641	1.562000
H	4.806040	-2.820767	0.049677
H	2.461944	3.712830	-1.948986
H	1.252680	2.453190	-2.256161
H	2.511243	2.784566	-3.445042
H	-6.611905	3.108153	-2.621848
H	-6.105437	2.691963	-0.988507
H	-4.911877	3.229980	-2.180784

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	1.911447
P2	O4	1.586810
P2	O5	1.583100
P2	O3	1.640386
O3	C15	1.351955
O4	C19	1.446598
O5	C20	1.451769
O6	C18	1.322773
O6	C21	1.440079
O7	C18	1.208782
N8	N10	1.336253
N8	C11	1.384213
N8	C13	1.338380
N9	C14	1.308091
N9	C11	1.338529
N10	C15	1.316916
C11	C16	1.379575
C12	C13	1.367646
C12	C14	1.437402
C12	C18	1.481583
C13	H25	1.080314
C14	C17	1.492201
C15	C16	1.395337
C16	H26	1.076335
C17	H27	1.089197
C17	H28	1.086863
C17	H29	1.089811
C19	C22	1.508110
C19	H31	1.087850
C19	H30	1.091252
C20	H33	1.090088
C20	H32	1.090991
C20	C23	1.505046
C21	C24	1.510036
C21	H34	1.087993
C21	H35	1.090191
C22	H36	1.090301
C22	H37	1.090161
C22	H38	1.089535
C23	H39	1.089885
C23	H40	1.089586
C23	H41	1.089920
C24	H43	1.089212
C24	H42	1.090314
C24	H44	1.089733

Solvation input


CPCM Dielectric	-0.03688674Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.70612758	Eh
Nuclear Repulsion	2471.79942402	Eh
Electronic Energy	-4297.50555160	Eh
One Electron Energy	-7420.54579044	Eh
Two Electron Energy	3123.04023885	Eh
Potential Energy	-3645.40156090	Eh
Kinetic Energy	1819.69543332	Eh
Virial Ratio	2.00330313
Dispersion correction	-0.020301998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.05460	7.14659	0.09199
y	4.41002	-4.46969	-0.05967
z	-12.64352	9.89856	-2.74496
μ [Debye]			6.98269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70612758	Eh
Final Single Point Energy	-1825.72642958
CPCM Dielectric	-0.03688674	Eh
Nuclear Repulsion	2471.79942402	Eh
Dispersion correction	-0.020301998	Eh

Report data

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