pyrazophos_CONF289_octanol

Title:	pyrazophos_CONF289_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397679
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_CONF289_octanol
S	5.116944	-0.828592	-0.848962
P	3.377348	-0.161844	-0.407809
O	2.238653	-1.227383	-0.888352
O	2.881578	1.161586	-1.123946
O	3.069613	0.134313	1.121927
O	-5.473938	0.631660	0.454627
O	-3.910340	1.954968	1.323147
N	-0.947712	-0.349920	-0.175078
N	-2.486574	-1.965192	-0.963862
N	0.360182	-0.079028	-0.115696
C	-1.226079	-1.544920	-0.816255
C	-3.225638	0.017057	0.154497
C	-1.924603	0.420154	0.304359
C	-3.473692	-1.235592	-0.508997
C	0.908532	-1.108346	-0.724121
C	-0.003215	-2.064311	-1.187404
C	-4.837978	-1.808286	-0.723388
C	-4.226322	0.962487	0.707597
C	3.743001	2.292686	-1.371073
C	3.555638	-0.700984	2.194723
C	-6.515683	1.501267	0.934748
C	4.040139	3.081883	-0.120343
C	4.699518	-0.026117	2.906486
C	-7.834905	0.914581	0.504083
H	-1.627665	1.340238	0.788174
H	0.198573	-2.983442	-1.710521
H	-4.737949	-2.782961	-1.195353
H	-5.379219	-1.933400	0.214025
H	-5.445998	-1.175379	-1.369381
H	3.196517	2.898424	-2.091815
H	4.662160	1.948798	-1.850127
H	3.853433	-1.680782	1.815955
H	2.706259	-0.848630	2.860828
H	-6.456015	1.576575	2.022260
H	-6.376261	2.500261	0.517015
H	4.675708	2.533780	0.575672
H	3.125650	3.375286	0.395268
H	4.572319	3.992086	-0.399770
H	5.007469	-0.640124	3.753875
H	4.408588	0.951345	3.292549
H	5.561868	0.096346	2.251199
H	-7.995277	-0.077253	0.927903
H	-8.640596	1.559595	0.855103
H	-7.912477	0.847345	-0.581510

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	1.914514
P2	O3	1.631846
P2	O4	1.584332
P2	O5	1.588239
O3	C15	1.345497
O4	C19	1.443090
O5	C20	1.443895
O6	C18	1.315289
O6	C21	1.439432
O7	C18	1.209862
N8	C13	1.333113
N8	C11	1.384421
N8	N10	1.336972
N9	C11	1.336886
N9	C14	1.309053
N10	C15	1.315433
C11	C16	1.379462
C12	C13	1.370269
C12	C14	1.439057
C12	C18	1.483619
C13	H25	1.081112
C14	C17	1.495065
C15	C16	1.399922
C16	H26	1.076648
C17	H28	1.089651
C17	H29	1.089755
C17	H27	1.087542
C19	C22	1.508459
C19	H31	1.092065
C19	H30	1.088592
C20	H32	1.091857
C20	C23	1.506822
C20	H33	1.089468
C21	H34	1.091748
C21	H35	1.091755
C21	C24	1.506658
C22	H37	1.090060
C22	H36	1.090322
C22	H38	1.090763
C23	H41	1.089975
C23	H39	1.090828
C23	H40	1.090466
C24	H44	1.090436
C24	H43	1.090136
C24	H42	1.090448

Solvation input


CPCM Dielectric	-0.03145367Eh
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	-1825.71207744	Eh
Nuclear Repulsion	2452.58825500	Eh
Electronic Energy	-4278.30033244	Eh
One Electron Energy	-7381.97097271	Eh
Two Electron Energy	3103.67064027	Eh
Potential Energy	-3645.41164671	Eh
Kinetic Energy	1819.69956927	Eh
Virial Ratio	2.00330412
Dispersion correction	-0.019948006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.91614	12.53150	-2.38465
y	11.10758	-10.28346	0.82411
z	11.02130	-10.03795	0.98335
μ [Debye]			6.88291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71207744	Eh
Final Single Point Energy	-1825.73202545
CPCM Dielectric	-0.03145367	Eh
Nuclear Repulsion	2452.588255	Eh
Dispersion correction	-0.019948006	Eh

Report data

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