pyrazophos_CONF292_water

Title:	pyrazophos_CONF292_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397626
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_CONF292_water
S	3.697791	-2.159648	0.254023
P	3.369333	-0.278421	0.418532
O	1.974461	0.157686	1.134776
O	3.317176	0.577209	-0.917757
O	4.291804	0.542050	1.415582
O	-5.086049	1.173746	1.149560
O	-5.870391	0.115453	-0.652738
N	-1.310353	0.126084	0.482432
N	-1.928584	-1.403474	-1.218757
N	-0.243992	0.586307	1.146544
C	-0.988265	-0.833993	-0.457535
C	-3.556137	-0.043049	-0.109049
C	-2.574331	0.519208	0.663721
C	-3.177384	-1.038594	-1.074494
C	0.752558	-0.095231	0.622973
C	0.378102	-1.000794	-0.377034
C	-4.160847	-1.728048	-1.960505
C	-4.953010	0.409205	0.077784
C	3.633263	0.109436	-2.246920
C	5.692088	0.229616	1.586688
C	-6.379595	1.730856	1.450784
C	2.483242	0.413941	-3.170334
C	6.507647	0.517794	0.351193
C	-6.685862	2.955571	0.622252
H	-2.737420	1.275527	1.417076
H	0.986454	-1.679688	-0.948488
H	-4.953514	-2.208864	-1.389017
H	-4.634077	-1.030878	-2.651228
H	-3.643706	-2.487214	-2.541773
H	3.846950	-0.959965	-2.221815
H	4.540011	0.629324	-2.555024
H	5.789780	-0.813757	1.892092
H	6.010146	0.854649	2.418700
H	-7.149209	0.966170	1.338666
H	-6.318771	1.989338	2.506252
H	2.257699	1.479969	-3.195305
H	1.582542	-0.127847	-2.882655
H	2.750849	0.106527	-4.181431
H	6.385175	1.548716	0.020560
H	6.259252	-0.149444	-0.475403
H	7.561187	0.363903	0.585413
H	-7.631566	3.378433	0.962130
H	-5.918313	3.719768	0.743542
H	-6.787549	2.728585	-0.437978

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	1.916758
P2	O3	1.627533
P2	O5	1.586894
P2	O4	1.587606
O3	C15	1.348687
O4	C19	1.444090
O5	C20	1.444883
O6	C21	1.440267
O6	C18	1.323226
O7	C18	1.208942
N8	C13	1.336059
N8	C11	1.381675
N8	N10	1.337900
N9	C14	1.308988
N9	C11	1.337149
N10	C15	1.315953
C11	C16	1.378862
C12	C13	1.370128
C12	C14	1.437584
C12	C18	1.480099
C13	H25	1.079889
C14	C17	1.492502
C15	C16	1.400098
C16	H26	1.075894
C17	H29	1.087033
C17	H28	1.089537
C17	H27	1.089084
C19	H30	1.090830
C19	H31	1.089680
C19	C22	1.505976
C20	C23	1.508188
C20	H33	1.088150
C20	H32	1.091532
C21	H35	1.088359
C21	H34	1.090697
C21	C24	1.510030
C22	H36	1.089912
C22	H38	1.090153
C22	H37	1.089749
C23	H41	1.090178
C23	H39	1.089549
C23	H40	1.090948
C24	H43	1.089881
C24	H42	1.090268
C24	H44	1.089014

Solvation input


CPCM Dielectric	-0.03596657Eh
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	-1825.70412784	Eh
Nuclear Repulsion	2452.46692748	Eh
Electronic Energy	-4278.17105532	Eh
One Electron Energy	-7381.49232922	Eh
Two Electron Energy	3103.32127390	Eh
Potential Energy	-3645.41376451	Eh
Kinetic Energy	1819.70963668	Eh
Virial Ratio	2.00329420
Dispersion correction	-0.020376883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.55451	4.70886	0.15435
y	9.86700	-8.41642	1.45059
z	-11.27168	10.84355	-0.42813
μ [Debye]			3.86431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70412784	Eh
Final Single Point Energy	-1825.72450472
CPCM Dielectric	-0.03596657	Eh
Nuclear Repulsion	2452.46692748	Eh
Dispersion correction	-0.020376883	Eh

Report data

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