pyrazophos_CONF266_octanol

Title:	pyrazophos_CONF266_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397692
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_CONF266_octanol
S	3.304875	0.725719	1.945418
P	3.275967	0.069030	0.146280
O	1.914224	0.380988	-0.698057
O	3.384422	-1.497843	-0.073426
O	4.348814	0.638234	-0.869467
O	-5.161446	0.971484	-1.228687
O	-6.039280	-0.432884	0.261196
N	-1.400239	0.116357	-0.305461
N	-2.044372	-1.386623	1.407168
N	-0.322640	0.633552	-0.901195
C	-1.086095	-0.783107	0.697541
C	-3.669839	-0.219017	0.095562
C	-2.669435	0.395064	-0.611801
C	-3.299898	-1.132695	1.142900
C	0.679282	0.051218	-0.276916
C	0.291588	-0.845584	0.728818
C	-4.297630	-1.843183	1.997597
C	-5.076601	0.076533	-0.258366
C	4.107134	-2.365456	0.824991
C	4.753796	2.024763	-0.900061
C	-6.464256	1.343126	-1.708065
C	5.601954	-2.198548	0.707933
C	6.258015	2.100653	-0.855735
C	-6.266473	2.345431	-2.816417
H	-2.824227	1.099670	-1.415859
H	0.896179	-1.447324	1.384861
H	-4.934401	-2.504659	1.410452
H	-3.767014	-2.441747	2.734542
H	-4.952178	-1.146971	2.521120
H	3.801538	-3.370927	0.540563
H	3.768964	-2.188672	1.847908
H	4.315566	2.567348	-0.059280
H	4.356732	2.452934	-1.821087
H	-6.988539	0.456546	-2.070888
H	-7.047246	1.771453	-0.890138
H	5.933853	-1.219808	1.056555
H	5.943327	-2.339892	-0.317579
H	6.090127	-2.949379	1.330582
H	6.713117	1.554627	-1.683397
H	6.649761	1.705545	0.082555
H	6.565760	3.143949	-0.934380
H	-7.239783	2.649890	-3.201385
H	-5.753043	3.240533	-2.463719
H	-5.698682	1.921890	-3.645612

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	1.915457
P2	O3	1.632350
P2	O5	1.583267
P2	O4	1.585914
O3	C15	1.345804
O4	C19	1.442989
O5	C20	1.444787
O6	C21	1.437093
O6	C18	1.322747
O7	C18	1.206732
N8	C13	1.335058
N8	C11	1.383378
N8	N10	1.335518
N9	C14	1.307923
N9	C11	1.336449
N10	C15	1.316315
C11	C16	1.379454
C12	C13	1.370498
C12	C14	1.438256
C12	C18	1.480403
C13	H25	1.080250
C14	C17	1.493576
C15	C16	1.402163
C16	H26	1.076110
C17	H28	1.087621
C17	H29	1.089597
C17	H27	1.089847
C19	H31	1.091774
C19	H30	1.088697
C19	C22	1.508658
C20	C23	1.506784
C20	H33	1.090541
C20	H32	1.092409
C21	H35	1.091946
C21	C24	1.507374
C21	H34	1.092034
C22	H37	1.090041
C22	H36	1.090700
C22	H38	1.090757
C23	H40	1.090854
C23	H41	1.090577
C23	H39	1.091003
C24	H43	1.090511
C24	H44	1.090568
C24	H42	1.090059

Solvation input


CPCM Dielectric	-0.03006376Eh
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	-1825.71457275	Eh
Nuclear Repulsion	2427.91143867	Eh
Electronic Energy	-4253.62601142	Eh
One Electron Energy	-7332.41493495	Eh
Two Electron Energy	3078.78892353	Eh
Potential Energy	-3645.41637841	Eh
Kinetic Energy	1819.70180566	Eh
Virial Ratio	2.00330426
Dispersion correction	-0.019356551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.31179	-2.11009	0.20171
y	2.31224	-1.98966	0.32258
z	-5.83497	4.63823	-1.19674
μ [Debye]			3.19188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71457275	Eh
Final Single Point Energy	-1825.7339293
CPCM Dielectric	-0.03006376	Eh
Nuclear Repulsion	2427.91143867	Eh
Dispersion correction	-0.019356551	Eh

Report data

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