pyrazophos_CONF124_gas

Title:	pyrazophos_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397780
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_CONF124_gas
S	2.940843	2.007202	0.851309
P	3.342509	0.214762	0.322102
O	2.330272	-0.939273	0.888518
O	4.712914	-0.409672	0.833683
O	3.397942	-0.132494	-1.222834
O	-5.410083	0.123007	-1.003545
O	-3.866811	0.881877	-2.420121
N	-0.866717	-0.479285	-0.075317
N	-2.386862	-1.573104	1.377965
N	0.436200	-0.269288	-0.270434
C	-1.131643	-1.259341	1.043522
C	-3.152164	-0.306497	-0.504028
C	-1.855533	-0.012442	-0.836441
C	-3.381155	-1.128463	0.655836
C	1.000644	-0.906619	0.733150
C	0.098498	-1.548460	1.592251
C	-4.740902	-1.552656	1.119991
C	-4.161747	0.289834	-1.414193
C	5.271604	-0.087678	2.114075
C	3.560274	0.867772	-2.239171
C	-6.451343	0.694739	-1.802540
C	6.393747	0.911119	1.962053
C	2.226408	1.307048	-2.793055
C	-7.764411	0.403572	-1.116525
H	-1.579608	0.590998	-1.689456
H	0.309603	-2.127311	2.473075
H	-5.294489	-2.073210	0.339909
H	-4.618158	-2.219242	1.969299
H	-5.346465	-0.701263	1.427906
H	5.632536	-1.029720	2.527133
H	4.503298	0.299820	2.787104
H	4.174129	0.398259	-3.007635
H	4.113081	1.723423	-1.844967
H	-6.289389	1.770005	-1.903364
H	-6.425284	0.265386	-2.806311
H	6.867478	1.084647	2.928543
H	6.015809	1.863740	1.593644
H	7.156452	0.545882	1.275063
H	1.639172	1.820367	-2.034268
H	1.651087	0.456777	-3.156355
H	2.390006	1.991870	-3.625988
H	-8.580192	0.838068	-1.693735
H	-7.947202	-0.667513	-1.035453
H	-7.798097	0.834999	-0.116498

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	1.911606
P2	O4	1.590485
P2	O5	1.584452
P2	O3	1.636230
O3	C15	1.339073
O4	C19	1.433603
O5	C20	1.435209
O6	C18	1.324691
O6	C21	1.431605
O7	C18	1.203908
N8	C13	1.332295
N8	C11	1.389415
N8	N10	1.334077
N9	C11	1.336366
N9	C14	1.306826
N10	C15	1.316043
C11	C16	1.377658
C12	C13	1.370481
C12	C14	1.439913
C12	C18	1.484341
C13	H25	1.080698
C14	C17	1.498096
C15	C16	1.401386
C16	H26	1.074935
C17	H28	1.086613
C17	H29	1.089215
C17	H27	1.089019
C19	H30	1.090106
C19	H31	1.092436
C19	C22	1.509937
C20	H33	1.092305
C20	C23	1.509619
C20	H32	1.089861
C21	H35	1.092053
C21	H34	1.092058
C21	C24	1.509815
C22	H36	1.090246
C22	H37	1.089059
C22	H38	1.089528
C23	H40	1.089010
C23	H41	1.090652
C23	H39	1.088164
C24	H44	1.089641
C24	H42	1.089705
C24	H43	1.089591

Total SCF energy

	Value	Units
Total Energy	-1825.68799482	Eh
Nuclear Repulsion	2463.17464026	Eh
Electronic Energy	-4288.86263508	Eh
One Electron Energy	-7402.68827068	Eh
Two Electron Energy	3113.82563560	Eh
Potential Energy	-3645.46097865	Eh
Kinetic Energy	1819.77298383	Eh
Virial Ratio	2.00325041
Dispersion correction	-0.020114859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.83026	10.87807	-0.95218
y	4.63246	-4.85960	-0.22714
z	-4.70657	4.59117	-0.11540
μ [Debye]			2.50539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68799482	Eh
Final Single Point Energy	-1825.70810968
Nuclear Repulsion	2463.17464026	Eh
Dispersion correction	-0.020114859	Eh

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