pyrazophos_CONF216_water

Title:	pyrazophos_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397656
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_CONF216_water
S	3.489707	0.500705	-1.761636
P	3.461373	0.011571	0.089417
O	2.117999	0.426853	0.918582
O	4.561181	0.650409	1.036880
O	3.523185	-1.531532	0.456654
O	-5.816688	-0.070611	-0.081072
O	-4.994378	1.659325	1.052205
N	-1.202076	0.356639	0.481020
N	-1.920615	-1.279216	-1.075735
N	-0.098950	0.860163	1.044680
C	-0.936368	-0.667666	-0.408727
C	-3.482691	0.138224	0.052908
C	-2.454186	0.756996	0.712348
C	-3.162058	-0.913031	-0.874977
C	0.865614	0.142739	0.508353
C	0.432828	-0.829722	-0.401385
C	-4.183575	-1.641618	-1.685481
C	-4.830491	0.658594	0.388510
C	5.137370	1.956300	0.803782
C	4.313671	-2.477826	-0.297333
C	-7.168789	0.349099	0.185688
C	4.178233	3.076987	1.116851
C	5.795486	-2.288546	-0.090395
C	-8.089818	-0.626966	-0.498492
H	-2.586678	1.560462	1.422668
H	1.006107	-1.541100	-0.970037
H	-4.796449	-0.958924	-2.272594
H	-3.676238	-2.320803	-2.365761
H	-4.855106	-2.225886	-1.057177
H	5.488717	2.012372	-0.227763
H	6.005933	1.990651	1.457944
H	4.047627	-2.403388	-1.353119
H	3.989412	-3.451134	0.064530
H	-7.337346	0.358853	1.263763
H	-7.317278	1.361295	-0.193790
H	4.708946	4.024832	1.023697
H	3.795193	3.007411	2.134529
H	3.336119	3.105043	0.424739
H	6.059528	-2.311018	0.966671
H	6.157622	-1.356050	-0.524227
H	6.323724	-3.104803	-0.583304
H	-9.121288	-0.334597	-0.304144
H	-7.942818	-0.630719	-1.578483
H	-7.954841	-1.641074	-0.122382

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	1.914798
P2	O5	1.587404
P2	O3	1.632369
P2	O4	1.585994
O3	C15	1.348138
O4	C19	1.446264
O5	C20	1.445281
O6	C18	1.313328
O6	C21	1.440658
O7	C18	1.211946
N8	C13	1.334758
N8	N10	1.337212
N8	C11	1.382552
N9	C11	1.337025
N9	C14	1.309800
N10	C15	1.316331
C11	C16	1.378773
C12	C13	1.369512
C12	C18	1.483232
C12	C14	1.438372
C13	H25	1.080586
C14	C17	1.493738
C15	C16	1.400217
C16	H26	1.076138
C17	H29	1.089536
C17	H28	1.086952
C17	H27	1.089214
C19	H30	1.091180
C19	H31	1.087892
C19	C22	1.507944
C20	C23	1.508120
C20	H32	1.091332
C20	H33	1.087850
C21	H35	1.091143
C21	H34	1.091216
C21	C24	1.506353
C22	H36	1.090295
C22	H37	1.089600
C22	H38	1.090395
C23	H39	1.089776
C23	H40	1.090368
C23	H41	1.090078
C24	H44	1.089997
C24	H42	1.089578
C24	H43	1.089956

Solvation input


CPCM Dielectric	-0.03637373Eh
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	-1825.70625994	Eh
Nuclear Repulsion	2438.71724983	Eh
Electronic Energy	-4264.42350976	Eh
One Electron Energy	-7354.34529177	Eh
Two Electron Energy	3089.92178201	Eh
Potential Energy	-3645.41484844	Eh
Kinetic Energy	1819.70858850	Eh
Virial Ratio	2.00329595
Dispersion correction	-0.020098196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.42589	6.72502	-0.70087
y	-4.58418	3.41361	-1.17057
z	-2.50377	2.25335	-0.25042
μ [Debye]			3.52584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70625994	Eh
Final Single Point Energy	-1825.72635813
CPCM Dielectric	-0.03637373	Eh
Nuclear Repulsion	2438.71724983	Eh
Dispersion correction	-0.020098196	Eh

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