pyrazophos_CONF288_gas

Title:	pyrazophos_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397747
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_CONF288_gas
S	3.183010	1.589796	0.880275
P	3.346733	-0.074772	-0.045323
O	2.038346	-0.554217	-0.878209
O	3.636267	-1.379955	0.817919
O	4.448141	-0.181898	-1.186097
O	-4.915563	0.888315	-1.560207
O	-5.887627	0.186516	0.324952
N	-1.256109	-0.151924	-0.417162
N	-1.994908	-0.808295	1.739030
N	-0.158978	-0.049878	-1.170044
C	-1.005062	-0.649127	0.854020
C	-3.524733	0.011746	0.087977
C	-2.493362	0.173151	-0.798570
C	-3.216894	-0.499672	1.400071
C	0.791025	-0.494179	-0.376672
C	0.350793	-0.887178	0.895409
C	-4.254493	-0.702431	2.458403
C	-4.899449	0.357688	-0.337264
C	4.527655	-1.346839	1.942860
C	4.757367	0.933234	-2.037806
C	-6.181446	1.255826	-2.117307
C	3.747764	-1.353262	3.236336
C	6.038657	1.597458	-1.593003
C	-6.904142	0.074687	-2.728123
H	-2.598772	0.548438	-1.805232
H	0.919306	-1.286398	1.715531
H	-4.785973	0.220060	2.687114
H	-5.008003	-1.426165	2.151285
H	-3.760470	-1.061567	3.357228
H	5.179403	-0.470979	1.895867
H	5.155469	-2.233320	1.851476
H	3.935820	1.653253	-2.045828
H	4.848359	0.522068	-3.042993
H	-6.798361	1.741716	-1.360113
H	-5.938444	1.994770	-2.879922
H	4.435883	-1.399706	4.080732
H	3.087965	-2.218559	3.296731
H	3.152457	-0.446279	3.336415
H	6.298042	2.398125	-2.286185
H	6.866328	0.888907	-1.573260
H	5.925461	2.034021	-0.601476
H	-7.812177	0.422780	-3.221389
H	-6.288944	-0.422653	-3.477512
H	-7.195274	-0.653872	-1.973682

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	1.911628
P2	O5	1.589321
P2	O3	1.623405
P2	O4	1.591389
O3	C15	1.345717
O4	C19	1.435675
O5	C20	1.436854
O6	C21	1.431043
O6	C18	1.333197
O7	C18	1.201801
N8	C11	1.387854
N8	N10	1.334519
N8	C13	1.334894
N9	C11	1.337300
N9	C14	1.305140
N10	C15	1.315047
C11	C16	1.377216
C12	C14	1.441494
C12	C13	1.369578
C12	C18	1.479983
C13	H25	1.079500
C14	C17	1.495924
C15	C16	1.402299
C16	H26	1.074795
C17	H29	1.086703
C17	H28	1.088986
C17	H27	1.088930
C19	H30	1.092755
C19	C22	1.510414
C19	H31	1.090115
C20	H33	1.089834
C20	H32	1.092443
C20	C23	1.510214
C21	C24	1.513432
C21	H34	1.090879
C21	H35	1.089344
C22	H38	1.089506
C22	H36	1.090261
C22	H37	1.089826
C23	H40	1.089713
C23	H39	1.090344
C23	H41	1.089278
C24	H42	1.090416
C24	H43	1.089679
C24	H44	1.088456

Total SCF energy

	Value	Units
Total Energy	-1825.68899870	Eh
Nuclear Repulsion	2445.37518475	Eh
Electronic Energy	-4271.06418345	Eh
One Electron Energy	-7366.85782658	Eh
Two Electron Energy	3095.79364313	Eh
Potential Energy	-3645.45633910	Eh
Kinetic Energy	1819.76734040	Eh
Virial Ratio	2.00325407
Dispersion correction	-0.019846081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43804	3.54739	0.10935
y	0.74064	-0.73287	0.00777
z	0.07784	-0.74336	-0.66552
μ [Debye]			1.71441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.6889987	Eh
Final Single Point Energy	-1825.70884478
Nuclear Repulsion	2445.37518475	Eh
Dispersion correction	-0.019846081	Eh

Report data

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