pyrazophos_CONF218_water

Title:	pyrazophos_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397655
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_CONF218_water
S	5.080058	-0.669998	-0.119459
P	3.268151	-0.094539	0.103244
O	2.275184	-1.319899	-0.318755
O	2.809437	1.177482	-0.730006
O	2.746793	0.215631	1.566833
O	-4.248757	1.585678	0.500753
O	-5.698195	-0.066713	0.139769
N	-1.035053	-0.655390	-0.104887
N	-2.325981	-2.590975	-0.557509
N	0.230835	-0.228959	-0.020605
C	-1.133709	-1.997203	-0.430510
C	-3.356446	-0.496230	-0.022676
C	-2.123679	0.089881	0.097786
C	-3.415595	-1.891753	-0.365818
C	0.929156	-1.311122	-0.290935
C	0.161356	-2.449922	-0.557676
C	-4.700247	-2.634845	-0.526274
C	-4.559578	0.333835	0.207881
C	3.312704	1.478040	-2.049893
C	2.790523	1.512455	2.204223
C	-5.318938	2.514654	0.752312
C	2.805328	0.515504	-3.095374
C	4.190386	2.043697	2.386135
C	-4.694798	3.847306	1.076090
H	-1.953565	1.126185	0.349762
H	0.499837	-3.442355	-0.801008
H	-4.483998	-3.667254	-0.788481
H	-5.286168	-2.627762	0.392049
H	-5.320212	-2.201465	-1.310210
H	4.403382	1.491747	-2.021446
H	2.965654	2.489571	-2.249535
H	2.313212	1.351251	3.168499
H	2.172116	2.210023	1.638848
H	-5.955683	2.583975	-0.131308
H	-5.926309	2.154619	1.584369
H	3.126291	0.866270	-4.076389
H	1.716710	0.462345	-3.099766
H	3.207036	-0.489044	-2.960785
H	4.134186	2.964110	2.967493
H	4.671523	2.283202	1.438051
H	4.820409	1.341647	2.931154
H	-4.097674	4.224357	0.245723
H	-5.485198	4.570577	1.273385
H	-4.064549	3.791413	1.963502

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	1.914094
P2	O4	1.588320
P2	O3	1.632658
P2	O5	1.584333
O3	C15	1.346344
O4	C19	1.444200
O5	C20	1.445659
O6	C21	1.439293
O6	C18	1.322685
O7	C18	1.208936
N8	N10	1.338439
N8	C13	1.334770
N8	C11	1.384278
N9	C11	1.337986
N9	C14	1.308784
N10	C15	1.315981
C11	C16	1.377795
C12	C13	1.370311
C12	C14	1.438308
C12	C18	1.479760
C13	H25	1.079980
C14	C17	1.492737
C15	C16	1.399119
C16	H26	1.076431
C17	H27	1.086915
C17	H29	1.089372
C17	H28	1.089344
C19	H30	1.091135
C19	H31	1.087886
C19	C22	1.508952
C20	C23	1.508286
C20	H32	1.087953
C20	H33	1.090265
C21	C24	1.506766
C21	H35	1.091258
C21	H34	1.091345
C22	H36	1.090158
C22	H38	1.090229
C22	H37	1.089924
C23	H41	1.089426
C23	H39	1.090090
C23	H40	1.089825
C24	H44	1.089880
C24	H43	1.089394
C24	H42	1.090061

Solvation input


CPCM Dielectric	-0.03719120Eh
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	-1825.70378779	Eh
Nuclear Repulsion	2484.28111428	Eh
Electronic Energy	-4309.98490206	Eh
One Electron Energy	-7444.99590776	Eh
Two Electron Energy	3135.01100570	Eh
Potential Energy	-3645.40231489	Eh
Kinetic Energy	1819.69852711	Eh
Virial Ratio	2.00330014
Dispersion correction	-0.020263946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.95103	9.37901	-1.57202
y	20.61363	-17.48604	3.12758
z	0.33602	-0.26313	0.07289
μ [Debye]			8.89932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70378779	Eh
Final Single Point Energy	-1825.72405173
CPCM Dielectric	-0.0371912	Eh
Nuclear Repulsion	2484.28111428	Eh
Dispersion correction	-0.020263946	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License