pyrazophos_CONF6_octanol

Title:	pyrazophos_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397667
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_CONF6_octanol
S	2.553443	1.863302	1.583611
P	3.051305	0.274936	0.637951
O	2.190071	-1.075438	0.988390
O	4.449139	-0.391029	0.983206
O	3.051196	0.329245	-0.949848
O	-4.146225	0.984716	-1.672669
O	-5.648990	-0.390883	-0.759554
N	-1.041966	-0.758318	0.078254
N	-2.362630	-2.542421	0.897566
N	0.213304	-0.298933	0.060112
C	-1.172892	-1.942211	0.783951
C	-3.327387	-0.748019	-0.360648
C	-2.094832	-0.162056	-0.483351
C	-3.418453	-1.991579	0.356013
C	0.874031	-1.191211	0.766042
C	0.090206	-2.244764	1.250239
C	-4.698882	-2.741795	0.523690
C	-4.502922	-0.056804	-0.936464
C	5.608613	0.377962	1.361111
C	2.365806	1.323935	-1.740121
C	-5.168815	1.833221	-2.221161
C	6.252710	1.072267	0.187125
C	3.325023	2.384935	-2.215708
C	-5.668794	2.837538	-1.209361
H	-1.898887	0.767670	-0.997443
H	0.395611	-3.088560	1.845059
H	-5.419008	-2.181093	1.119039
H	-5.170916	-2.957702	-0.434391
H	-4.492663	-3.682366	1.029438
H	6.287382	-0.350252	1.801903
H	5.331701	1.092085	2.139228
H	1.548680	1.763230	-1.168989
H	1.931155	0.778688	-2.577154
H	-4.681296	2.337554	-3.053888
H	-5.982714	1.230943	-2.626444
H	6.487651	0.372495	-0.615101
H	7.187040	1.527343	0.518203
H	5.627139	1.869134	-0.215760
H	2.795549	3.069404	-2.880003
H	4.158081	1.957916	-2.774590
H	3.720721	2.969189	-1.384655
H	-6.364626	3.518848	-1.700619
H	-6.198089	2.365681	-0.381929
H	-4.850900	3.434500	-0.804717

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	1.914431
P2	O4	1.586395
P2	O5	1.588728
P2	O3	1.639525
O3	C15	1.339703
O4	C19	1.441714
O5	C20	1.443502
O6	C21	1.437531
O6	C18	1.324385
O7	C18	1.206805
N8	N10	1.336812
N8	C13	1.333962
N8	C11	1.384468
N9	C11	1.337399
N9	C14	1.308231
N10	C15	1.315697
C11	C16	1.379993
C12	C13	1.370256
C12	C14	1.438172
C12	C18	1.480279
C13	H25	1.080313
C14	C17	1.493465
C15	C16	1.399572
C16	H26	1.076603
C17	H27	1.089683
C17	H29	1.087649
C17	H28	1.089656
C19	C22	1.508365
C19	H30	1.088724
C19	H31	1.091842
C20	H32	1.089434
C20	C23	1.507316
C20	H33	1.089422
C21	C24	1.510752
C21	H34	1.088789
C21	H35	1.090607
C22	H38	1.090253
C22	H37	1.090724
C22	H36	1.090158
C23	H41	1.090220
C23	H40	1.090266
C23	H39	1.090930
C24	H44	1.090436
C24	H43	1.089700
C24	H42	1.090734

Solvation input


CPCM Dielectric	-0.02815343Eh
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	-1825.71216208	Eh
Nuclear Repulsion	2476.22451602	Eh
Electronic Energy	-4301.93667811	Eh
One Electron Energy	-7429.10971905	Eh
Two Electron Energy	3127.17304094	Eh
Potential Energy	-3645.42530013	Eh
Kinetic Energy	1819.71313805	Eh
Virial Ratio	2.00329669
Dispersion correction	-0.020380882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04160	2.22093	0.17933
y	14.89722	-13.60462	1.29260
z	-13.07127	11.18582	-1.88545
μ [Debye]			5.82837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71216208	Eh
Final Single Point Energy	-1825.73254297
CPCM Dielectric	-0.02815343	Eh
Nuclear Repulsion	2476.22451602	Eh
Dispersion correction	-0.020380882	Eh

Report data

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