pyrazophos_CONF284_water

Title:	pyrazophos_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397630
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_CONF284_water
S	3.309808	1.392611	1.233437
P	3.346904	-0.032127	-0.046123
O	1.989985	-0.212730	-0.934135
O	3.509926	-1.522288	0.470212
O	4.418170	0.056835	-1.209708
O	-5.023560	0.960617	-1.475089
O	-5.956477	0.035291	0.329473
N	-1.317140	-0.013043	-0.434412
N	-1.996167	-0.726231	1.721936
N	-0.228923	0.156995	-1.191943
C	-1.029077	-0.513511	0.822729
C	-3.583087	0.040009	0.101068
C	-2.573659	0.257577	-0.799124
C	-3.238170	-0.465418	1.402406
C	0.748104	-0.248643	-0.409396
C	0.338556	-0.685497	0.856029
C	-4.248825	-0.707496	2.473642
C	-4.975183	0.330416	-0.311633
C	4.501410	-1.888738	1.458677
C	4.909699	1.312107	-1.735962
C	-6.308486	1.280435	-2.039637
C	3.875817	-2.008653	2.824010
C	6.218473	1.687986	-1.091327
C	-6.930797	0.100889	-2.748713
H	-2.710794	0.633765	-1.802103
H	0.928325	-1.067468	1.671681
H	-3.737438	-1.006099	3.385096
H	-4.836277	0.185552	2.683318
H	-4.946258	-1.497384	2.196524
H	5.323154	-1.169703	1.462163
H	4.902417	-2.843186	1.121869
H	4.163008	2.096666	-1.603778
H	5.030849	1.145170	-2.804981
H	-6.967251	1.678022	-1.267073
H	-6.098337	2.083214	-2.743245
H	4.626425	-2.368908	3.527697
H	3.050809	-2.721183	2.822277
H	3.510415	-1.047432	3.183589
H	6.599827	2.593296	-1.564122
H	6.964878	0.903929	-1.218458
H	6.098513	1.889326	-0.027283
H	-7.857347	0.426289	-3.222432
H	-6.275689	-0.283760	-3.530167
H	-7.175676	-0.712636	-2.067146

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	1.915340
P2	O3	1.631690
P2	O5	1.584126
P2	O4	1.585483
O3	C15	1.348669
O4	C19	1.447200
O5	C20	1.447153
O6	C21	1.439456
O6	C18	1.324056
O7	C18	1.208740
N8	C11	1.383420
N8	C13	1.336073
N8	N10	1.336781
N9	C11	1.337567
N9	C14	1.308699
N10	C15	1.315866
C11	C16	1.378807
C12	C14	1.438021
C12	C13	1.369900
C12	C18	1.480740
C13	H25	1.079949
C14	C17	1.492505
C15	C16	1.399954
C16	H26	1.076577
C17	H27	1.086936
C17	H29	1.089555
C17	H28	1.089311
C19	H30	1.091919
C19	H31	1.088677
C19	C22	1.506612
C20	H33	1.088736
C20	H32	1.091125
C20	C23	1.506562
C21	C24	1.510427
C21	H34	1.090368
C21	H35	1.087971
C22	H36	1.090125
C22	H38	1.089386
C22	H37	1.090110
C23	H41	1.089549
C23	H39	1.090207
C23	H40	1.089967
C24	H42	1.090316
C24	H43	1.089859
C24	H44	1.089184

Solvation input


CPCM Dielectric	-0.03522272Eh
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	-1825.70515218	Eh
Nuclear Repulsion	2438.37933873	Eh
Electronic Energy	-4264.08449091	Eh
One Electron Energy	-7353.62003743	Eh
Two Electron Energy	3089.53554652	Eh
Potential Energy	-3645.40967638	Eh
Kinetic Energy	1819.70452421	Eh
Virial Ratio	2.00329758
Dispersion correction	-0.019806202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37699	2.73561	0.35862
y	-1.29842	1.31279	0.01437
z	-0.04634	-1.03488	-1.08122
μ [Debye]			2.89570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70515218	Eh
Final Single Point Energy	-1825.72495838
CPCM Dielectric	-0.03522272	Eh
Nuclear Repulsion	2438.37933873	Eh
Dispersion correction	-0.019806202	Eh

Report data

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