pyrazophos_CONF269_octanol

Title:	pyrazophos_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397690
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_CONF269_octanol
S	3.108258	1.069109	1.763378
P	3.237523	0.052103	0.146756
O	1.908191	0.067092	-0.799817
O	3.465692	-1.512848	0.266975
O	4.325877	0.472851	-0.922405
O	-5.163051	0.877191	-1.335575
O	-6.059540	-0.418828	0.238556
N	-1.413285	-0.032576	-0.372958
N	-2.091368	-1.273089	1.527891
N	-0.323565	0.368554	-1.033221
C	-1.120035	-0.801460	0.739827
C	-3.688791	-0.238660	0.076132
C	-2.675843	0.244849	-0.709504
C	-3.339679	-1.016171	1.235392
C	0.663313	-0.158062	-0.339626
C	0.255064	-0.903034	0.775038
C	-4.353928	-1.564453	2.185068
C	-5.089549	0.047429	-0.307365
C	4.239058	-2.115701	1.323814
C	4.742654	1.831199	-1.171730
C	-6.466449	1.221332	-1.836184
C	5.717525	-1.847844	1.187268
C	6.242218	1.858801	-1.313005
C	-6.273768	2.153997	-3.004122
H	-2.814042	0.841590	-1.599470
H	0.848151	-1.433119	1.500109
H	-3.837892	-2.055794	3.006777
H	-4.989629	-0.779672	2.594458
H	-5.007733	-2.291288	1.703804
H	4.026495	-3.180103	1.244103
H	3.863331	-1.769142	2.288566
H	4.418067	2.479435	-0.355516
H	4.248669	2.163790	-2.085164
H	-6.992876	0.315007	-2.142270
H	-7.046764	1.699909	-1.044683
H	5.963923	-0.799093	1.356663
H	6.091859	-2.142646	0.206830
H	6.250313	-2.432478	1.937805
H	6.583288	1.211213	-2.121412
H	6.735471	1.554519	-0.389215
H	6.560985	2.875527	-1.544030
H	-5.758391	3.068907	-2.710059
H	-5.712502	1.681036	-3.810624
H	-7.250165	2.434939	-3.399249

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	1.914282
P2	O5	1.582608
P2	O3	1.631977
P2	O4	1.586060
O3	C15	1.346177
O4	C19	1.441678
O5	C20	1.442559
O6	C21	1.438016
O6	C18	1.323300
O7	C18	1.206776
N8	C13	1.335770
N8	C11	1.384005
N8	N10	1.335793
N9	C14	1.307610
N9	C11	1.336775
N10	C15	1.316179
C11	C16	1.379295
C12	C13	1.370062
C12	C14	1.438849
C12	C18	1.480216
C13	H25	1.080388
C14	C17	1.493720
C15	C16	1.401473
C16	H26	1.076323
C17	H27	1.087619
C17	H28	1.089769
C17	H29	1.089663
C19	H31	1.091797
C19	H30	1.088342
C19	C22	1.508727
C20	C23	1.506457
C20	H33	1.090413
C20	H32	1.091683
C21	H35	1.091914
C21	C24	1.507007
C21	H34	1.091897
C22	H37	1.090088
C22	H36	1.090544
C22	H38	1.090397
C23	H41	1.090283
C23	H39	1.090514
C23	H40	1.090538
C24	H42	1.090480
C24	H43	1.090485
C24	H44	1.090140

Solvation input


CPCM Dielectric	-0.03032525Eh
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	-1825.71471345	Eh
Nuclear Repulsion	2426.79148958	Eh
Electronic Energy	-4252.50620303	Eh
One Electron Energy	-7330.22348643	Eh
Two Electron Energy	3077.71728340	Eh
Potential Energy	-3645.42183151	Eh
Kinetic Energy	1819.70711807	Eh
Virial Ratio	2.00330141
Dispersion correction	-0.019325100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04721	-2.70894	0.33827
y	3.01774	-2.71834	0.29941
z	-5.37634	4.29300	-1.08334
μ [Debye]			2.98344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71471345	Eh
Final Single Point Energy	-1825.73403855
CPCM Dielectric	-0.03032525	Eh
Nuclear Repulsion	2426.79148958	Eh
Dispersion correction	-0.019325100	Eh

Report data

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