pyrazophos_CONF275_water

Title:	pyrazophos_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397633
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_CONF275_water
S	3.504457	1.527009	-1.104473
P	3.539164	0.000234	0.051804
O	2.220343	-0.959364	-0.003002
O	3.608543	0.242563	1.616071
O	4.668673	-1.084074	-0.196176
O	-5.734268	0.073246	-0.139860
O	-4.875184	-1.833402	-0.913662
N	-1.110373	-0.614966	-0.094925
N	-1.884212	1.400186	0.882343
N	0.011572	-1.290601	-0.365264
C	-0.876676	0.590032	0.541931
C	-3.404288	-0.199296	-0.043395
C	-2.352813	-1.010203	-0.380430
C	-3.116717	1.049619	0.610933
C	0.955706	-0.507263	0.111954
C	0.490824	0.678863	0.693124
C	-4.163893	2.029116	1.029843
C	-4.737024	-0.739642	-0.410317
C	4.436001	1.256810	2.227577
C	5.207811	-1.367477	-1.507156
C	-7.078468	-0.328924	-0.465941
C	3.663869	1.893334	3.352251
C	4.236568	-2.120501	-2.381289
C	-7.409675	-0.063697	-1.915321
H	-2.459114	-1.966427	-0.872360
H	1.044690	1.479085	1.152863
H	-3.682140	2.877852	1.508331
H	-4.736589	2.396158	0.179004
H	-4.868923	1.592067	1.735756
H	4.723992	2.001940	1.483797
H	5.341630	0.769123	2.587779
H	6.099700	-1.959476	-1.313222
H	5.518121	-0.432213	-1.976088
H	-7.231959	-1.375223	-0.201117
H	-7.703373	0.276555	0.187549
H	3.362010	1.158537	4.098658
H	2.774656	2.405184	2.983687
H	4.296782	2.630209	3.846183
H	3.888834	-3.035210	-1.901776
H	4.744235	-2.399365	-3.304980
H	3.371421	-1.515540	-2.654351
H	-6.826501	-0.683955	-2.594808
H	-8.463316	-0.289157	-2.081463
H	-7.250025	0.983132	-2.173443

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	1.915522
P2	O4	1.584446
P2	O5	1.585247
P2	O3	1.631907
O3	C15	1.347931
O4	C19	1.444757
O5	C20	1.445564
O6	C18	1.314697
O6	C21	1.440466
O7	C18	1.211922
N8	C13	1.334684
N8	N10	1.337283
N8	C11	1.382830
N9	C14	1.309820
N9	C11	1.336921
N10	C15	1.316338
C11	C16	1.378697
C12	C18	1.484180
C12	C13	1.369950
C12	C14	1.438969
C13	H25	1.080583
C14	C17	1.493813
C15	C16	1.400275
C16	H26	1.076328
C17	H27	1.086917
C17	H29	1.089216
C17	H28	1.089324
C19	H31	1.089839
C19	H30	1.091497
C19	C22	1.505404
C20	H32	1.087906
C20	C23	1.508133
C20	H33	1.091287
C21	C24	1.510214
C21	H34	1.090153
C21	H35	1.088191
C22	H38	1.089740
C22	H37	1.090197
C22	H36	1.090032
C23	H40	1.090273
C23	H41	1.090422
C23	H39	1.089745
C24	H44	1.089939
C24	H42	1.089272
C24	H43	1.090227

Solvation input


CPCM Dielectric	-0.03577756Eh
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	-1825.70523439	Eh
Nuclear Repulsion	2443.47282811	Eh
Electronic Energy	-4269.17806250	Eh
One Electron Energy	-7363.87717740	Eh
Two Electron Energy	3094.69911491	Eh
Potential Energy	-3645.41116175	Eh
Kinetic Energy	1819.70592737	Eh
Virial Ratio	2.00329686
Dispersion correction	-0.019878687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.85593	10.08182	-0.77411
y	4.32687	-3.60181	0.72505
z	0.82329	-0.07421	0.74908
μ [Debye]			3.30049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70523439	Eh
Final Single Point Energy	-1825.72511307
CPCM Dielectric	-0.03577756	Eh
Nuclear Repulsion	2443.47282811	Eh
Dispersion correction	-0.019878687	Eh

Report data

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