pyrazophos_CONF261_water

Title:	pyrazophos_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397641
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_CONF261_water
S	4.976777	-0.574456	-0.752596
P	3.170140	-0.045768	-0.403987
O	2.170533	-1.304797	-0.681550
O	2.529531	1.077603	-1.320311
O	2.817590	0.460684	1.060725
O	-4.342178	1.510606	0.529708
O	-5.743611	-0.220582	0.555784
N	-1.121067	-0.706406	-0.169975
N	-2.411467	-2.662786	-0.521136
N	0.139322	-0.256695	-0.192708
C	-1.222713	-2.048597	-0.490859
C	-3.431553	-0.583598	0.090870
C	-2.203191	0.022998	0.113459
C	-3.493474	-1.981437	-0.241798
C	0.830741	-1.323558	-0.530414
C	0.064910	-2.476590	-0.732290
C	-4.774962	-2.744426	-0.303591
C	-4.628761	0.225288	0.411619
C	3.277359	2.228377	-1.775008
C	3.404537	-0.133698	2.243021
C	-5.405243	2.417485	0.876699
C	3.516420	3.233198	-0.676348
C	4.505150	0.744310	2.778327
C	-4.822196	3.805593	0.925829
H	-2.030801	1.062438	0.351005
H	0.398420	-3.461417	-1.010721
H	-4.568167	-3.761904	-0.625283
H	-5.264664	-2.784284	0.668781
H	-5.478724	-2.296687	-1.004211
H	2.665016	2.654355	-2.566991
H	4.216551	1.892633	-2.218470
H	3.772612	-1.138159	2.025597
H	2.587411	-0.228936	2.956477
H	-6.196951	2.353271	0.128482
H	-5.824015	2.133334	1.843636
H	2.584594	3.529746	-0.195220
H	3.965903	4.125403	-1.112935
H	4.202373	2.861192	0.085303
H	4.143368	1.749821	2.993591
H	5.337309	0.812021	2.077924
H	4.881464	0.317553	3.708462
H	-5.610327	4.509843	1.190333
H	-4.036547	3.887791	1.676776
H	-4.416379	4.106981	-0.039917

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	1.914413
P2	O5	1.589392
P2	O3	1.631383
P2	O4	1.584926
O3	C15	1.348420
O4	C19	1.445779
O5	C20	1.447626
O6	C21	1.439771
O6	C18	1.322164
O7	C18	1.209328
N8	N10	1.338408
N8	C13	1.335424
N8	C11	1.383754
N9	C11	1.338387
N9	C14	1.308818
N10	C15	1.315410
C11	C16	1.378202
C12	C13	1.370161
C12	C14	1.438213
C12	C18	1.480028
C13	H25	1.080084
C14	C17	1.492710
C15	C16	1.398833
C16	H26	1.076400
C17	H28	1.089451
C17	H29	1.089321
C17	H27	1.086974
C19	C22	1.507935
C19	H31	1.091542
C19	H30	1.087961
C20	C23	1.506253
C20	H32	1.091648
C20	H33	1.088937
C21	C24	1.506387
C21	H35	1.091366
C21	H34	1.091217
C22	H38	1.090428
C22	H36	1.089828
C22	H37	1.090263
C23	H40	1.089788
C23	H39	1.090081
C23	H41	1.090360
C24	H43	1.089918
C24	H42	1.089532
C24	H44	1.090040

Solvation input


CPCM Dielectric	-0.03700538Eh
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	-1825.70479503	Eh
Nuclear Repulsion	2464.82222670	Eh
Electronic Energy	-4290.52702173	Eh
One Electron Energy	-7406.30863102	Eh
Two Electron Energy	3115.78160929	Eh
Potential Energy	-3645.40153688	Eh
Kinetic Energy	1819.69674185	Eh
Virial Ratio	2.00330168
Dispersion correction	-0.019571763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.01583	6.00823	-1.00760
y	21.34609	-18.91526	2.43083
z	10.79944	-9.61582	1.18361
μ [Debye]			7.33393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70479503	Eh
Final Single Point Energy	-1825.72436679
CPCM Dielectric	-0.03700538	Eh
Nuclear Repulsion	2464.8222267	Eh
Dispersion correction	-0.019571763	Eh

Report data

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