pyrazophos_CONF8_octanol

Title:	pyrazophos_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397665
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_CONF8_octanol
S	2.661329	1.635350	1.821250
P	3.074678	0.210839	0.609747
O	2.215812	-1.171845	0.793875
O	4.474692	-0.518686	0.759296
O	2.980293	0.517222	-0.946255
O	-4.254134	1.388629	-0.884089
O	-5.670640	-0.325171	-0.687080
N	-1.055581	-0.712690	0.124921
N	-2.339961	-2.619325	0.683933
N	0.198979	-0.251376	0.122764
C	-1.154825	-2.004287	0.613745
C	-3.360384	-0.636052	-0.187714
C	-2.133554	-0.030193	-0.262844
C	-3.419801	-1.987073	0.301627
C	0.890662	-1.252231	0.623074
C	0.128932	-2.378998	0.952684
C	-4.694894	-2.755821	0.417583
C	-4.555712	0.129482	-0.607347
C	5.677404	0.163278	1.166289
C	2.266210	1.632751	-1.519758
C	-5.286558	2.270462	-1.354083
C	6.282733	0.983266	0.054154
C	3.210564	2.758660	-1.853334
C	-5.529712	2.119973	-2.837099
H	-1.958625	0.974197	-0.619706
H	0.461727	-3.313422	1.371191
H	-5.176500	-2.886137	-0.551151
H	-4.477865	-3.738371	0.830343
H	-5.410988	-2.256348	1.069665
H	6.353270	-0.633246	1.473160
H	5.466802	0.779187	2.042951
H	1.480869	1.967653	-0.842832
H	1.787704	1.238275	-2.415518
H	-6.201420	2.119380	-0.779817
H	-4.911305	3.267022	-1.126557
H	5.663043	1.839419	-0.214101
H	6.455623	0.383164	-0.839454
H	7.246398	1.370110	0.387997
H	4.011708	2.433130	-2.517245
H	3.650867	3.191130	-0.954771
H	2.655429	3.547111	-2.363613
H	-5.951244	1.148235	-3.092503
H	-6.239440	2.883414	-3.158206
H	-4.610995	2.262583	-3.406867

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	1.915158
P2	O3	1.638099
P2	O4	1.585752
P2	O5	1.588685
O3	C15	1.338528
O4	C19	1.441261
O5	C20	1.443338
O6	C18	1.324004
O6	C21	1.436810
O7	C18	1.206703
N8	N10	1.336688
N8	C13	1.333488
N8	C11	1.384565
N9	C11	1.337066
N9	C14	1.308417
N10	C15	1.315464
C11	C16	1.379609
C12	C13	1.370336
C12	C14	1.438139
C12	C18	1.480183
C13	H25	1.080162
C14	C17	1.493413
C15	C16	1.399457
C16	H26	1.076591
C17	H29	1.089713
C17	H28	1.087601
C17	H27	1.089666
C19	C22	1.508525
C19	H30	1.088768
C19	H31	1.091894
C20	H33	1.089479
C20	C23	1.506900
C20	H32	1.089564
C21	H35	1.088905
C21	C24	1.510333
C21	H34	1.090679
C22	H36	1.090401
C22	H38	1.090756
C22	H37	1.090206
C23	H40	1.090097
C23	H41	1.090970
C23	H39	1.090220
C24	H44	1.090419
C24	H43	1.090718
C24	H42	1.089585

Solvation input


CPCM Dielectric	-0.02823795Eh
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	-1825.71225540	Eh
Nuclear Repulsion	2475.04192712	Eh
Electronic Energy	-4300.75418252	Eh
One Electron Energy	-7426.72082886	Eh
Two Electron Energy	3125.96664634	Eh
Potential Energy	-3645.44023907	Eh
Kinetic Energy	1819.72798366	Eh
Virial Ratio	2.00328855
Dispersion correction	-0.020345036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17215	2.26397	0.09182
y	14.72467	-13.14665	1.57802
z	-15.58753	13.96539	-1.62214
μ [Debye]			5.75700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7122554	Eh
Final Single Point Energy	-1825.73260044
CPCM Dielectric	-0.02823795	Eh
Nuclear Repulsion	2475.04192712	Eh
Dispersion correction	-0.020345036	Eh

Report data

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