pyrazophos_CONF47_octanol

Title:	pyrazophos_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397671
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_CONF47_octanol
S	2.766197	0.739257	-1.876984
P	3.042660	0.054243	-0.110276
O	2.198727	-1.297383	0.277065
O	2.703343	0.981597	1.130477
O	4.488720	-0.481254	0.256062
O	-4.363941	1.532596	-0.082533
O	-5.779832	-0.186808	-0.161840
N	-1.120941	-0.708410	0.206497
N	-2.372211	-2.705273	0.423324
N	0.132882	-0.250224	0.164086
C	-1.190404	-2.082937	0.362341
C	-3.443459	-0.584660	0.127268
C	-2.221578	0.034471	0.087726
C	-3.475004	-2.010402	0.309858
C	0.858092	-1.341444	0.283841
C	0.116654	-2.521322	0.415043
C	-4.745097	-2.791876	0.387640
C	-4.657721	0.243121	-0.049504
C	2.434250	2.392663	1.023992
C	5.495501	-0.845490	-0.709606
C	-5.417145	2.479655	-0.316168
C	3.699010	3.201756	0.885002
C	6.613466	0.164075	-0.695450
C	-4.797474	3.853194	-0.276301
H	-2.070089	1.095901	-0.044053
H	0.478005	-3.529218	0.527325
H	-4.507293	-3.832120	0.598079
H	-5.404897	-2.420324	1.170979
H	-5.299494	-2.748657	-0.549685
H	1.909462	2.643719	1.944571
H	1.753716	2.574919	0.190532
H	5.055039	-0.925660	-1.704807
H	5.849656	-1.834471	-0.420042
H	-5.876146	2.283107	-1.287550
H	-6.186944	2.374045	0.450863
H	3.447336	4.262808	0.913378
H	4.203186	3.008131	-0.062491
H	4.395751	3.001019	1.699082
H	7.393758	-0.155959	-1.387064
H	7.061432	0.253621	0.294705
H	6.268142	1.148622	-1.013034
H	-4.347438	4.061698	0.695051
H	-4.033955	3.972520	-1.045759
H	-5.568646	4.602380	-0.453422

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	1.914924
P2	O3	1.639862
P2	O5	1.584945
P2	O4	1.585746
O3	C15	1.341376
O4	C19	1.440437
O5	C20	1.441801
O6	C18	1.322930
O6	C21	1.435529
O7	C18	1.206893
N8	N10	1.335592
N8	C13	1.333184
N8	C11	1.385077
N9	C11	1.337045
N9	C14	1.308386
N10	C15	1.315687
C11	C16	1.379623
C12	C13	1.370358
C12	C14	1.437732
C12	C18	1.480170
C13	H25	1.080254
C14	C17	1.493281
C15	C16	1.399663
C16	H26	1.076585
C17	H27	1.087632
C17	H28	1.089498
C17	H29	1.089863
C19	H30	1.088989
C19	C22	1.507835
C19	H31	1.091329
C20	H33	1.089659
C20	H32	1.091265
C20	C23	1.506409
C21	C24	1.507379
C21	H34	1.092198
C21	H35	1.091824
C22	H36	1.090860
C22	H37	1.090609
C22	H38	1.090170
C23	H40	1.090458
C23	H39	1.090691
C23	H41	1.090615
C24	H43	1.090535
C24	H44	1.089659
C24	H42	1.090656

Solvation input


CPCM Dielectric	-0.02866895Eh
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	-1825.71255709	Eh
Nuclear Repulsion	2465.23898941	Eh
Electronic Energy	-4290.95154651	Eh
One Electron Energy	-7407.31317386	Eh
Two Electron Energy	3116.36162736	Eh
Potential Energy	-3645.44283388	Eh
Kinetic Energy	1819.73027678	Eh
Virial Ratio	2.00328745
Dispersion correction	-0.019420143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.43771	-1.18330	0.25441
y	18.28161	-16.52245	1.75917
z	1.00855	-0.56526	0.44329
μ [Debye]			4.65634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71255709	Eh
Final Single Point Energy	-1825.73197724
CPCM Dielectric	-0.02866895	Eh
Nuclear Repulsion	2465.23898941	Eh
Dispersion correction	-0.019420143	Eh

Report data

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