pyrazophos_CONF76_octanol

Title:	pyrazophos_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397666
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_CONF76_octanol
S	2.871009	2.003522	0.895182
P	3.261766	0.205670	0.361742
O	2.259810	-0.935851	0.988085
O	4.645366	-0.421883	0.811249
O	3.263783	-0.157222	-1.179793
O	-5.435897	0.248326	-0.981408
O	-3.876338	1.022891	-2.366422
N	-0.919214	-0.455511	-0.033060
N	-2.463678	-1.638168	1.313596
N	0.388555	-0.224310	-0.180494
C	-1.202681	-1.299935	1.027274
C	-3.193589	-0.258610	-0.500433
C	-1.891813	0.057306	-0.787050
C	-3.446955	-1.151195	0.599482
C	0.931413	-0.917316	0.798597
C	0.015901	-1.616889	1.592490
C	-4.813646	-1.600560	1.005682
C	-4.192037	0.393875	-1.383239
C	5.235434	-0.164467	2.104497
C	3.026569	0.798631	-2.233054
C	-6.478863	0.872748	-1.752160
C	6.422977	0.748921	1.956109
C	4.310733	1.451313	-2.675898
C	-7.788926	0.574275	-1.070776
H	-1.590789	0.714257	-1.591057
H	0.211101	-2.247572	2.442959
H	-4.718816	-2.338356	1.798932
H	-5.415842	-0.772898	1.380630
H	-5.359342	-2.051589	0.177842
H	5.528041	-1.137391	2.496032
H	4.498466	0.260389	2.787929
H	2.297438	1.539987	-1.903797
H	2.576051	0.222616	-3.039966
H	-6.299360	1.948095	-1.801310
H	-6.465997	0.478481	-2.769688
H	7.166446	0.329818	1.278401
H	6.895924	0.885235	2.928784
H	6.126958	1.730077	1.586692
H	4.103425	2.115292	-3.515751
H	5.042548	0.713679	-3.005614
H	4.753211	2.050610	-1.879457
H	-8.595821	1.040327	-1.635918
H	-7.988581	-0.496651	-1.028832
H	-7.818836	0.975849	-0.057878

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	1.915599
P2	O4	1.584370
P2	O5	1.583674
P2	O3	1.642952
O3	C15	1.341972
O4	C19	1.444622
O5	C20	1.441972
O6	C18	1.315234
O6	C21	1.439354
O7	C18	1.209122
N8	C13	1.333203
N8	C11	1.384815
N8	N10	1.336207
N9	C11	1.336598
N9	C14	1.309173
N10	C15	1.316652
C11	C16	1.380171
C12	C13	1.369881
C12	C14	1.438998
C12	C18	1.483908
C13	H25	1.081031
C14	C17	1.494915
C15	C16	1.399225
C16	H26	1.076644
C17	H28	1.090069
C17	H27	1.087466
C17	H29	1.089280
C19	H30	1.088807
C19	H31	1.091194
C19	C22	1.505508
C20	H32	1.090711
C20	C23	1.507044
C20	H33	1.088975
C21	H35	1.091318
C21	H34	1.091333
C21	C24	1.506531
C22	H36	1.089808
C22	H37	1.090118
C22	H38	1.089387
C23	H41	1.090533
C23	H39	1.090503
C23	H40	1.090124
C24	H44	1.090009
C24	H42	1.089802
C24	H43	1.090185

Solvation input


CPCM Dielectric	-0.02892893Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.71289944	Eh
Nuclear Repulsion	2451.47690393	Eh
Electronic Energy	-4277.18980337	Eh
One Electron Energy	-7380.00462790	Eh
Two Electron Energy	3102.81482452	Eh
Potential Energy	-3645.43392726	Eh
Kinetic Energy	1819.72102781	Eh
Virial Ratio	2.00329274
Dispersion correction	-0.019680241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.87787	6.50066	-1.37721
y	4.61911	-4.95269	-0.33358
z	-4.94416	4.75819	-0.18597
μ [Debye]			3.63269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71289944	Eh
Final Single Point Energy	-1825.73257969
CPCM Dielectric	-0.02892893	Eh
Nuclear Repulsion	2451.47690393	Eh
Dispersion correction	-0.019680241	Eh

Report data

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