pyrazophos_CONF258_octanol

Title:	pyrazophos_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397694
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_CONF258_octanol
S	3.295998	0.729609	-1.676404
P	3.350664	0.163280	0.152713
O	1.987659	0.420408	1.010233
O	4.396006	0.860585	1.118556
O	3.583873	-1.377645	0.449697
O	-5.841615	0.064385	-0.630541
O	-5.174734	1.363280	1.056623
N	-1.313161	0.284639	0.452495
N	-1.967045	-1.509582	-0.946993
N	-0.236286	0.852594	1.002684
C	-1.007047	-0.816940	-0.326556
C	-3.575364	0.007246	-0.034322
C	-2.575706	0.689651	0.606257
C	-3.216164	-1.137710	-0.828346
C	0.754396	0.100191	0.573445
C	0.363807	-0.957976	-0.257032
C	-4.207520	-1.994817	-1.547301
C	-4.938851	0.545346	0.197802
C	4.668524	2.280768	1.051681
C	4.442609	-2.203424	-0.366776
C	-7.213830	0.471014	-0.478976
C	5.979423	2.533434	0.354300
C	5.904684	-1.889156	-0.171429
C	-7.917905	-0.312325	0.603597
H	-2.737810	1.554738	1.233939
H	0.966293	-1.713856	-0.730745
H	-4.979388	-2.375262	-0.878782
H	-4.707668	-1.449963	-2.347664
H	-3.684597	-2.841071	-1.986892
H	4.695648	2.622219	2.085622
H	3.851743	2.805799	0.551923
H	4.150903	-2.098847	-1.413712
H	4.217863	-3.221949	-0.055801
H	-7.270239	1.545421	-0.300482
H	-7.661563	0.269956	-1.450797
H	6.192797	3.602925	0.373493
H	5.945732	2.218001	-0.688312
H	6.802780	2.019665	0.850962
H	6.193886	-1.954432	0.877454
H	6.169957	-0.900387	-0.547628
H	6.496526	-2.617397	-0.727118
H	-7.509372	-0.113407	1.593838
H	-8.970836	-0.027660	0.617206
H	-7.867711	-1.385128	0.414626

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	1.915564
P2	O4	1.584874
P2	O3	1.630717
P2	O5	1.586517
O3	C15	1.346945
O4	C19	1.447639
O5	C20	1.444288
O6	C21	1.439199
O6	C18	1.316229
O7	C18	1.209227
N8	C13	1.334802
N8	N10	1.336017
N8	C11	1.383511
N9	C14	1.308688
N9	C11	1.336522
N10	C15	1.315981
C11	C16	1.379843
C12	C18	1.484092
C12	C13	1.369428
C12	C14	1.438896
C13	H25	1.081036
C14	C17	1.494763
C15	C16	1.400703
C16	H26	1.076452
C17	H29	1.087582
C17	H28	1.089768
C17	H27	1.089695
C19	H30	1.089201
C19	H31	1.092038
C19	C22	1.506199
C20	C23	1.508174
C20	H32	1.091835
C20	H33	1.088398
C21	H34	1.090593
C21	H35	1.088726
C21	C24	1.510399
C22	H38	1.090206
C22	H37	1.089804
C22	H36	1.090737
C23	H39	1.089979
C23	H40	1.090669
C23	H41	1.090597
C24	H44	1.090475
C24	H43	1.090818
C24	H42	1.089516

Solvation input


CPCM Dielectric	-0.03053760Eh
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	-1825.71247810	Eh
Nuclear Repulsion	2432.36461400	Eh
Electronic Energy	-4258.07709210	Eh
One Electron Energy	-7341.52361433	Eh
Two Electron Energy	3083.44652222	Eh
Potential Energy	-3645.41608079	Eh
Kinetic Energy	1819.70360270	Eh
Virial Ratio	2.00330212
Dispersion correction	-0.020189612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.51646	1.88969	-0.62678
y	-4.35226	3.49346	-0.85880
z	-2.22749	1.81666	-0.41082
μ [Debye]			2.89717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7124781	Eh
Final Single Point Energy	-1825.73266771
CPCM Dielectric	-0.0305376	Eh
Nuclear Repulsion	2432.364614	Eh
Dispersion correction	-0.020189612	Eh

Report data

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