pyrazophos_CONF154_octanol

Title:	pyrazophos_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397722
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_CONF154_octanol
S	2.452015	2.088479	1.755217
P	3.045033	0.556261	0.779591
O	2.257052	-0.851557	1.063003
O	4.499472	0.094507	1.200029
O	3.000439	0.598099	-0.809215
O	-4.236090	1.026425	-1.236187
O	-5.600424	-0.673661	-0.775376
N	-1.000511	-0.699256	0.214903
N	-2.159147	-2.676575	0.802293
N	0.208353	-0.134924	0.255047
C	-1.023548	-1.971737	0.761476
C	-3.278136	-0.832521	-0.238240
C	-2.100845	-0.132314	-0.277491
C	-3.261277	-2.153797	0.328266
C	0.952161	-1.051779	0.831552
C	0.267894	-2.223709	1.177275
C	-4.477963	-3.014529	0.417385
C	-4.497804	-0.183120	-0.768252
C	5.289095	-0.876558	0.475254
C	2.967116	1.821250	-1.578645
C	-5.311489	1.816446	-1.762982
C	6.305653	-0.190317	-0.402384
C	1.564566	2.150425	-2.021895
C	-4.727134	3.143550	-2.173908
H	-1.985872	0.864402	-0.678006
H	0.654496	-3.107498	1.655317
H	-4.203715	-3.968897	0.861200
H	-5.251204	-2.556391	1.033823
H	-4.915085	-3.200173	-0.563366
H	4.652140	-1.546005	-0.106083
H	5.779148	-1.477771	1.240379
H	3.616146	1.640798	-2.434761
H	3.397798	2.641727	-1.002041
H	-5.761506	1.303045	-2.615299
H	-6.081643	1.946347	-0.999803
H	5.836634	0.377002	-1.206690
H	6.950020	-0.943085	-0.858510
H	6.939135	0.484284	0.174342
H	1.109730	1.319463	-2.561739
H	1.600998	3.006734	-2.696802
H	0.925476	2.411836	-1.179890
H	-4.288852	3.668576	-1.324469
H	-3.961772	3.025609	-2.941928
H	-5.515270	3.774592	-2.583810

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	1.910814
P2	O5	1.589982
P2	O4	1.582838
P2	O3	1.638044
O3	C15	1.340298
O4	C19	1.446295
O5	C20	1.445417
O6	C21	1.434618
O6	C18	1.323048
O7	C18	1.206836
N8	N10	1.334704
N8	C11	1.385092
N8	C13	1.332145
N9	C14	1.308697
N9	C11	1.337179
N10	C15	1.313861
C11	C16	1.379928
C12	C14	1.437701
C12	C18	1.479941
C12	C13	1.370345
C13	H25	1.080312
C14	C17	1.493026
C15	C16	1.400416
C16	H26	1.076600
C17	H27	1.087659
C17	H28	1.089857
C17	H29	1.089684
C19	H30	1.091707
C19	C22	1.508166
C19	H31	1.089507
C20	H32	1.089375
C20	C23	1.507307
C20	H33	1.091394
C21	C24	1.507162
C21	H34	1.092035
C21	H35	1.091995
C22	H38	1.090412
C22	H36	1.090293
C22	H37	1.090834
C23	H41	1.088919
C23	H40	1.090913
C23	H39	1.090323
C24	H42	1.090546
C24	H43	1.090662
C24	H44	1.089675

Solvation input


CPCM Dielectric	-0.03134125Eh
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	-1825.71222094	Eh
Nuclear Repulsion	2484.48993821	Eh
Electronic Energy	-4310.20215915	Eh
One Electron Energy	-7445.53868711	Eh
Two Electron Energy	3135.33652796	Eh
Potential Energy	-3645.43607614	Eh
Kinetic Energy	1819.72385520	Eh
Virial Ratio	2.00329081
Dispersion correction	-0.020408702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.97886	3.36717	0.38831
y	8.32848	-7.98486	0.34363
z	-18.73680	16.23388	-2.50293
μ [Debye]			6.49702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71222094	Eh
Final Single Point Energy	-1825.73262964
CPCM Dielectric	-0.03134125	Eh
Nuclear Repulsion	2484.48993821	Eh
Dispersion correction	-0.020408702	Eh

Report data

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