pyrazophos_CONF292_octanol

Title:	pyrazophos_CONF292_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397678
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_octanol
S	3.710987	-2.160505	0.239488
P	3.371852	-0.281019	0.407316
O	1.975660	0.146735	1.123445
O	3.317194	0.576970	-0.927671
O	4.290517	0.542890	1.404125
O	-5.079631	1.186632	1.147150
O	-5.872208	0.110316	-0.640399
N	-1.308794	0.117262	0.478169
N	-1.937929	-1.415968	-1.211919
N	-0.240470	0.578288	1.136266
C	-0.991748	-0.850148	-0.456840
C	-3.557292	-0.044501	-0.105470
C	-2.570138	0.516206	0.662104
C	-3.184147	-1.045174	-1.068812
C	0.755175	-0.108146	0.617135
C	0.375146	-1.020727	-0.376253
C	-4.168517	-1.734186	-1.956055
C	-4.953497	0.410892	0.082130
C	3.629308	0.117135	-2.258205
C	5.686167	0.232092	1.594680
C	-6.371508	1.740794	1.452805
C	2.479576	0.429730	-3.179811
C	6.519877	0.517787	0.370500
C	-6.688287	2.959170	0.618406
H	-2.726958	1.276193	1.413768
H	0.979630	-1.708886	-0.940847
H	-4.961985	-2.217245	-1.387041
H	-4.643050	-1.037783	-2.647015
H	-3.646989	-2.491805	-2.536642
H	3.842033	-0.953136	-2.241611
H	4.536364	0.637333	-2.567051
H	5.782793	-0.810419	1.905219
H	5.993021	0.859714	2.429769
H	-7.140604	0.973501	1.350620
H	-6.305567	2.006492	2.506894
H	2.255990	1.496706	-3.198486
H	1.576593	-0.110838	-2.896218
H	2.745465	0.127919	-4.193626
H	6.396034	1.545915	0.030310
H	6.289518	-0.157294	-0.455196
H	7.571521	0.373079	0.621122
H	-7.633041	3.382946	0.961454
H	-5.922093	3.727242	0.727801
H	-6.797418	2.723998	-0.439636

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	1.917198
P2	O3	1.626397
P2	O5	1.586316
P2	O4	1.587867
O3	C15	1.345696
O4	C19	1.441938
O5	C20	1.442479
O6	C21	1.438564
O6	C18	1.323612
O7	C18	1.206824
N8	C13	1.335656
N8	C11	1.382260
N8	N10	1.336770
N9	C14	1.308062
N9	C11	1.336247
N10	C15	1.316054
C11	C16	1.379852
C12	C13	1.370414
C12	C14	1.438267
C12	C18	1.480529
C13	H25	1.080357
C14	C17	1.493627
C15	C16	1.401444
C16	H26	1.075979
C17	H29	1.087685
C17	H28	1.089763
C17	H27	1.089364
C19	H30	1.091333
C19	H31	1.090295
C19	C22	1.506306
C20	C23	1.508413
C20	H33	1.088780
C20	H32	1.092062
C21	H35	1.089058
C21	H34	1.091187
C21	C24	1.510302
C22	H36	1.090311
C22	H38	1.090691
C22	H37	1.089962
C23	H41	1.090737
C23	H39	1.090006
C23	H40	1.091134
C24	H43	1.090392
C24	H42	1.090792
C24	H44	1.089343

Solvation input


CPCM Dielectric	-0.03022568Eh
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	-1825.71097501	Eh
Nuclear Repulsion	2451.46167313	Eh
Electronic Energy	-4277.17264814	Eh
One Electron Energy	-7379.39031296	Eh
Two Electron Energy	3102.21766483	Eh
Potential Energy	-3645.41817546	Eh
Kinetic Energy	1819.70720045	Eh
Virial Ratio	2.00329931
Dispersion correction	-0.020337638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57938	4.69269	0.11331
y	9.96421	-8.53092	1.43329
z	-11.17462	10.77448	-0.40014
μ [Debye]			3.79338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71097501	Eh
Final Single Point Energy	-1825.73131264
CPCM Dielectric	-0.03022568	Eh
Nuclear Repulsion	2451.46167313	Eh
Dispersion correction	-0.020337638	Eh

Report data

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