pyrazophos_CONF292_gas

Title:	pyrazophos_CONF292_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397745
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_CONF292_gas
S	3.876539	-2.176779	-0.105643
P	3.386069	-0.393136	0.390360
O	2.028973	-0.187776	1.249812
O	3.154249	0.636692	-0.802963
O	4.332760	0.351484	1.425548
O	-4.938397	1.344386	1.029167
O	-5.821443	0.022503	-0.540245
N	-1.239880	-0.033484	0.534031
N	-1.930897	-1.616923	-1.090153
N	-0.161133	0.401981	1.189575
C	-0.964585	-1.070001	-0.346202
C	-3.490454	-0.112526	-0.069294
C	-2.481528	0.436319	0.678355
C	-3.155131	-1.176024	-0.981973
C	0.800843	-0.370587	0.732891
C	0.386197	-1.312315	-0.222589
C	-4.163712	-1.846675	-1.859925
C	-4.870141	0.402452	0.088503
C	3.399837	0.390678	-2.190966
C	5.732533	0.072423	1.517191
C	-6.211646	1.943279	1.291623
C	2.145872	0.670383	-2.984571
C	6.510529	0.641065	0.351447
C	-6.545230	3.040066	0.303481
H	-2.609178	1.236509	1.391752
H	0.967951	-2.069448	-0.717768
H	-4.957135	-2.315302	-1.279917
H	-4.647873	-1.140367	-2.532420
H	-3.654081	-2.606587	-2.446085
H	3.733114	-0.639404	-2.335040
H	4.212234	1.053567	-2.494664
H	5.887222	-1.006064	1.598410
H	6.045946	0.531122	2.454292
H	-6.990309	1.179395	1.304246
H	-6.119273	2.348434	2.298613
H	1.807028	1.696566	-2.846986
H	1.337419	-0.000388	-2.695449
H	2.346172	0.521747	-4.045832
H	6.316912	1.705874	0.225485
H	6.270145	0.127221	-0.580344
H	7.578383	0.510830	0.527254
H	-7.474661	3.524887	0.603746
H	-5.766548	3.802054	0.278674
H	-6.685704	2.648927	-0.702416

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	1.915192
P2	O5	1.588174
P2	O3	1.619426
P2	O4	1.593206
O3	C15	1.344965
O4	C19	1.430870
O5	C20	1.430258
O6	C18	1.332947
O6	C21	1.431335
O7	C18	1.201940
N8	N10	1.335314
N8	C11	1.387431
N8	C13	1.335378
N9	C14	1.305697
N9	C11	1.336542
N10	C15	1.315606
C11	C16	1.377900
C12	C18	1.481094
C12	C14	1.440990
C12	C13	1.370453
C13	H25	1.079599
C14	C17	1.495931
C15	C16	1.404181
C16	H26	1.075588
C17	H29	1.086634
C17	H28	1.088822
C17	H27	1.088825
C19	H31	1.091624
C19	C22	1.510123
C19	H30	1.092200
C20	H32	1.092547
C20	C23	1.512478
C20	H33	1.089399
C21	H35	1.089363
C21	H34	1.090869
C21	C24	1.513488
C22	H38	1.090178
C22	H36	1.089402
C22	H37	1.089551
C23	H41	1.090037
C23	H39	1.089574
C23	H40	1.090896
C24	H43	1.089765
C24	H42	1.090437
C24	H44	1.088371

Total SCF energy

	Value	Units
Total Energy	-1825.68765917	Eh
Nuclear Repulsion	2459.49982079	Eh
Electronic Energy	-4285.18747996	Eh
One Electron Energy	-7394.86293814	Eh
Two Electron Energy	3109.67545818	Eh
Potential Energy	-3645.44729201	Eh
Kinetic Energy	1819.75963284	Eh
Virial Ratio	2.00325759
Dispersion correction	-0.020361183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.67539	5.58931	-0.08608
y	12.44983	-11.12725	1.32258
z	-11.50837	11.23738	-0.27099
μ [Debye]			3.43853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68765917	Eh
Final Single Point Energy	-1825.70802035
Nuclear Repulsion	2459.49982079	Eh
Dispersion correction	-0.020361183	Eh

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