pyrazophos_CONF164_octanol

Title:	pyrazophos_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397720
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_CONF164_octanol
S	3.110251	0.454238	-1.840298
P	3.337187	0.106605	0.028420
O	2.015095	0.339395	0.956675
O	4.381893	0.988298	0.830912
O	3.720690	-1.368471	0.470797
O	-5.036177	1.245969	0.532137
O	-5.887203	-0.682166	-0.203693
N	-1.279057	-0.015536	0.457119
N	-1.870702	-2.075773	-0.548646
N	-0.223184	0.689527	0.871120
C	-0.935720	-1.246312	-0.073491
C	-3.527485	-0.449084	0.036739
C	-2.552051	0.384162	0.516382
C	-3.128199	-1.719400	-0.509672
C	0.792276	-0.104803	0.608861
C	0.438204	-1.327598	0.024215
C	-4.098163	-2.704146	-1.075240
C	-4.938019	-0.000973	0.097502
C	4.677409	2.362761	0.507790
C	4.559414	-2.228262	-0.330160
C	-6.337199	1.851728	0.617719
C	3.597618	3.308748	0.970210
C	5.997778	-1.774019	-0.364065
C	-6.795350	2.391181	-0.717564
H	-2.725900	1.359073	0.948021
H	1.067610	-2.146316	-0.279915
H	-4.801272	-3.056965	-0.321433
H	-4.683976	-2.273395	-1.886931
H	-3.547232	-3.558818	-1.460823
H	4.849934	2.452326	-0.566664
H	5.618210	2.566586	1.015981
H	4.143500	-2.297899	-1.337288
H	4.470904	-3.206966	0.137438
H	-7.056343	1.145077	1.033570
H	-6.210988	2.660604	1.335303
H	3.394657	3.196114	2.035342
H	2.666281	3.174078	0.419427
H	3.933981	4.332074	0.800572
H	6.588801	-2.526012	-0.888117
H	6.410119	-1.665037	0.638971
H	6.121658	-0.832141	-0.899752
H	-6.085530	3.115580	-1.118111
H	-6.941406	1.602635	-1.455696
H	-7.750532	2.900940	-0.584370

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	1.914277
P2	O4	1.585177
P2	O3	1.632108
P2	O5	1.587016
O3	C15	1.346690
O4	C19	1.442528
O5	C20	1.443686
O6	C21	1.437681
O6	C18	1.324163
O7	C18	1.206521
N8	C13	1.335584
N8	C11	1.383559
N8	N10	1.335432
N9	C14	1.307601
N9	C11	1.337150
N10	C15	1.315636
C11	C16	1.379790
C12	C13	1.369609
C12	C18	1.481250
C12	C14	1.439339
C13	H25	1.080272
C14	C17	1.493460
C15	C16	1.400859
C16	H26	1.076544
C17	H27	1.089527
C17	H29	1.087503
C17	H28	1.089755
C19	H30	1.091897
C19	C22	1.508202
C19	H31	1.088535
C20	C23	1.508767
C20	H32	1.091852
C20	H33	1.088275
C21	H35	1.088640
C21	H34	1.090622
C21	C24	1.511255
C22	H36	1.090131
C22	H38	1.090465
C22	H37	1.090361
C23	H41	1.090615
C23	H39	1.090611
C23	H40	1.089947
C24	H42	1.090429
C24	H44	1.090856
C24	H43	1.089943

Solvation input


CPCM Dielectric	-0.02967029Eh
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	-1825.71400659	Eh
Nuclear Repulsion	2451.10542975	Eh
Electronic Energy	-4276.81943634	Eh
One Electron Energy	-7379.05167348	Eh
Two Electron Energy	3102.23223714	Eh
Potential Energy	-3645.42554902	Eh
Kinetic Energy	1819.71154243	Eh
Virial Ratio	2.00329858
Dispersion correction	-0.019994305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37965	3.54371	0.16406
y	6.47561	-5.61602	0.85959
z	-1.99486	2.52404	0.52917
μ [Debye]			2.59939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71400659	Eh
Final Single Point Energy	-1825.7340009
CPCM Dielectric	-0.02967029	Eh
Nuclear Repulsion	2451.10542975	Eh
Dispersion correction	-0.019994305	Eh

Report data

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