pyrazophos_CONF238_water

Title:	pyrazophos_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397651
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_CONF238_water
S	3.147084	0.228199	-1.809483
P	3.212499	0.221626	0.103705
O	1.809271	0.592972	0.850555
O	4.171792	1.254269	0.827463
O	3.560996	-1.140734	0.837724
O	-5.287485	1.026846	0.343167
O	-5.989787	-0.907757	-0.509724
N	-1.448845	0.026445	0.305877
N	-1.895187	-2.106266	-0.627729
N	-0.442934	0.807628	0.712184
C	-1.023902	-1.202902	-0.165139
C	-3.657492	-0.557792	-0.147233
C	-2.744743	0.349715	0.322449
C	-3.172678	-1.821720	-0.633544
C	0.619855	0.060890	0.502622
C	0.348348	-1.202860	-0.035144
C	-4.070619	-2.884433	-1.174144
C	-5.091554	-0.191129	-0.133072
C	4.364580	2.604959	0.344358
C	4.513918	-2.086511	0.304685
C	-6.636347	1.522318	0.422710
C	5.655510	2.711684	-0.425076
C	5.933278	-1.581786	0.381652
C	-6.580342	2.902244	1.025731
H	-2.989132	1.327306	0.710978
H	1.029483	-1.994984	-0.294117
H	-4.638988	-2.532900	-2.034352
H	-3.468434	-3.734545	-1.483950
H	-4.787106	-3.223870	-0.427089
H	4.380983	3.230696	1.235080
H	3.515086	2.917657	-0.265179
H	4.235491	-2.334875	-0.720970
H	4.382913	-2.978080	0.914336
H	-7.072870	1.548881	-0.577246
H	-7.235907	0.850711	1.039584
H	6.506597	2.395518	0.178084
H	5.814707	3.751985	-0.709613
H	5.629019	2.114140	-1.335883
H	6.201311	-1.291903	1.397285
H	6.108578	-0.735194	-0.283072
H	6.605215	-2.383168	0.074078
H	-6.163416	2.885443	2.032660
H	-5.992559	3.586959	0.414430
H	-7.592463	3.300221	1.091871

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	1.914317
P2	O4	1.584431
P2	O3	1.632401
P2	O5	1.586272
O3	C15	1.348658
O4	C19	1.447384
O5	C20	1.444536
O6	C21	1.439183
O6	C18	1.322367
O7	C18	1.209233
N8	C13	1.335713
N8	C11	1.383375
N8	N10	1.336858
N9	C14	1.308810
N9	C11	1.337607
N10	C15	1.315695
C11	C16	1.378394
C12	C13	1.370139
C12	C18	1.480262
C12	C14	1.438422
C13	H25	1.079984
C14	C17	1.492617
C15	C16	1.399990
C16	H26	1.076324
C17	H28	1.086875
C17	H27	1.089301
C17	H29	1.089340
C19	H30	1.088670
C19	H31	1.091309
C19	C22	1.506625
C20	C23	1.508395
C20	H32	1.091409
C20	H33	1.087994
C21	H34	1.091407
C21	C24	1.506973
C21	H35	1.091358
C22	H36	1.090006
C22	H38	1.089647
C22	H37	1.090198
C23	H39	1.089672
C23	H40	1.090553
C23	H41	1.090098
C24	H42	1.089961
C24	H44	1.089564
C24	H43	1.089960

Solvation input


CPCM Dielectric	-0.03543164Eh
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	-1825.70691275	Eh
Nuclear Repulsion	2435.17368225	Eh
Electronic Energy	-4260.88059500	Eh
One Electron Energy	-7347.11995701	Eh
Two Electron Energy	3086.23936200	Eh
Potential Energy	-3645.41854856	Eh
Kinetic Energy	1819.71163581	Eh
Virial Ratio	2.00329463
Dispersion correction	-0.019706259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88236	-1.66792	0.21444
y	6.09691	-5.14797	0.94894
z	1.07142	-0.29000	0.78142
μ [Debye]			3.17173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70691275	Eh
Final Single Point Energy	-1825.72661901
CPCM Dielectric	-0.03543164	Eh
Nuclear Repulsion	2435.17368225	Eh
Dispersion correction	-0.019706259	Eh

Report data

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