pyrazophos_CONF273_octanol

Title:	pyrazophos_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397687
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_CONF273_octanol
S	4.759384	1.424675	-0.974792
P	3.421192	0.211484	-0.352151
O	1.972674	0.541438	-1.015944
O	3.154965	0.155169	1.214936
O	3.564341	-1.322121	-0.732003
O	-5.109962	1.127129	-0.383657
O	-5.821807	-0.774910	0.531175
N	-1.279242	0.060490	-0.368569
N	-1.747814	-2.008510	0.683876
N	-0.267526	0.795765	-0.838124
C	-0.867081	-1.147332	0.165493
C	-3.491436	-0.460784	0.141336
C	-2.569716	0.406006	-0.385292
C	-3.020077	-1.706423	0.686388
C	0.788453	0.044514	-0.605840
C	0.503833	-1.178364	0.015862
C	-3.925013	-2.731304	1.287723
C	-4.922316	-0.079262	0.127020
C	3.267320	1.311878	2.069723
C	4.836779	-2.000895	-0.776104
C	-6.456408	1.626426	-0.464396
C	2.130046	2.285736	1.882583
C	5.435353	-2.211238	0.592615
C	-6.401718	2.994044	-1.095578
H	-2.802026	1.366243	-0.823129
H	1.169831	-1.971568	0.307791
H	-3.324152	-3.566879	1.639408
H	-4.488394	-2.330765	2.130138
H	-4.648750	-3.105976	0.564306
H	4.231867	1.793717	1.896444
H	3.271528	0.906966	3.080118
H	5.516286	-1.442221	-1.423188
H	4.621219	-2.952324	-1.258516
H	-7.064392	0.944781	-1.062622
H	-6.887730	1.675426	0.537454
H	1.160973	1.802865	2.010283
H	2.155670	2.771766	0.906657
H	2.212752	3.068911	2.636994
H	4.738373	-2.713849	1.263587
H	5.754355	-1.276034	1.053322
H	6.318169	-2.843475	0.493920
H	-7.413818	3.393897	-1.161838
H	-5.807560	3.690528	-0.503156
H	-5.993050	2.957374	-2.105894

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	1.910569
P2	O4	1.590538
P2	O3	1.627174
P2	O5	1.586418
O3	C15	1.348146
O4	C19	1.442657
O5	C20	1.442837
O6	C21	1.438309
O6	C18	1.323398
O7	C18	1.206794
N8	C13	1.336033
N8	C11	1.383450
N8	N10	1.335919
N9	C14	1.307638
N9	C11	1.336428
N10	C15	1.316596
C11	C16	1.379405
C12	C13	1.370485
C12	C18	1.480939
C12	C14	1.439054
C13	H25	1.080613
C14	C17	1.493618
C15	C16	1.401054
C16	H26	1.076080
C17	H29	1.089728
C17	H27	1.087613
C17	H28	1.089721
C19	H30	1.092037
C19	H31	1.088517
C19	C22	1.508911
C20	H33	1.088304
C20	H32	1.092046
C20	C23	1.508617
C21	H35	1.091853
C21	C24	1.507236
C21	H34	1.091860
C22	H37	1.090556
C22	H38	1.090568
C22	H36	1.090217
C23	H40	1.090238
C23	H39	1.090230
C23	H41	1.090334
C24	H44	1.090455
C24	H42	1.090238
C24	H43	1.090448

Solvation input


CPCM Dielectric	-0.03034078Eh
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	-1825.71395732	Eh
Nuclear Repulsion	2463.59842382	Eh
Electronic Energy	-4289.31238114	Eh
One Electron Energy	-7403.44036830	Eh
Two Electron Energy	3114.12798716	Eh
Potential Energy	-3645.41589108	Eh
Kinetic Energy	1819.70193376	Eh
Virial Ratio	2.00330385
Dispersion correction	-0.020529124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.72746	8.81630	-0.91117
y	1.80885	-1.76964	0.03920
z	9.96602	-8.87124	1.09478
μ [Debye]			3.62177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71395732	Eh
Final Single Point Energy	-1825.73448644
CPCM Dielectric	-0.03034078	Eh
Nuclear Repulsion	2463.59842382	Eh
Dispersion correction	-0.020529124	Eh

Report data

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