pyrazophos_CONF21_octanol

Title:	pyrazophos_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397713
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_CONF21_octanol
S	3.089916	2.120534	0.435876
P	3.334078	0.232192	0.233343
O	2.317734	-0.716206	1.106192
O	4.714169	-0.379240	0.723822
O	3.194915	-0.416896	-1.206278
O	-5.379148	0.249399	-0.940917
O	-3.841749	0.785142	-2.460955
N	-0.866938	-0.341713	0.055805
N	-2.404630	-1.381614	1.522588
N	0.439176	-0.126131	-0.120445
C	-1.145601	-1.067431	1.201521
C	-3.139316	-0.212436	-0.432677
C	-1.840527	0.078919	-0.752443
C	-3.388651	-0.983312	0.756903
C	0.987233	-0.711939	0.922819
C	0.075010	-1.319570	1.793328
C	-4.752729	-1.406638	1.198332
C	-4.144123	0.319282	-1.386271
C	5.499399	0.205463	1.783634
C	3.096165	0.352900	-2.421093
C	-6.444858	0.747873	-1.769144
C	4.895264	-0.019387	3.147203
C	4.452082	0.786006	-2.916738
C	-7.735523	0.514697	-1.026390
H	-1.541239	0.644013	-1.624569
H	0.274277	-1.857254	2.704792
H	-5.287237	-1.941774	0.414044
H	-4.655671	-2.064091	2.059104
H	-5.366648	-0.553548	1.487680
H	5.638055	1.270099	1.583888
H	6.470320	-0.279597	1.702290
H	2.438679	1.209143	-2.261971
H	2.610639	-0.311961	-3.133847
H	-6.287929	1.810955	-1.961548
H	-6.442352	0.224019	-2.726880
H	3.953740	0.516461	3.274940
H	5.587275	0.353790	3.903385
H	4.726281	-1.078516	3.343232
H	4.930891	1.483901	-2.228745
H	4.335769	1.294186	-3.874495
H	5.114723	-0.066281	-3.067951
H	-7.748470	1.032754	-0.066782
H	-8.564492	0.898698	-1.621140
H	-7.915550	-0.546650	-0.852466

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	1.914803
P2	O5	1.585304
P2	O4	1.587158
P2	O3	1.641426
O3	C15	1.343085
O4	C19	1.442798
O5	C20	1.441566
O6	C18	1.314728
O6	C21	1.438810
O7	C18	1.209711
N8	C13	1.333444
N8	C11	1.384552
N8	N10	1.335467
N9	C11	1.336768
N9	C14	1.308899
N10	C15	1.316031
C11	C16	1.379747
C12	C13	1.368938
C12	C14	1.439277
C12	C18	1.483814
C13	H25	1.081438
C14	C17	1.494916
C15	C16	1.399697
C16	H26	1.076837
C17	H29	1.090129
C17	H28	1.087471
C17	H27	1.089577
C19	H30	1.092050
C19	C22	1.508263
C19	H31	1.088388
C20	H32	1.091219
C20	C23	1.507234
C20	H33	1.088942
C21	H34	1.091691
C21	H35	1.091644
C21	C24	1.507273
C22	H38	1.090292
C22	H37	1.090849
C22	H36	1.090833
C23	H40	1.090447
C23	H39	1.090711
C23	H41	1.090115
C24	H43	1.090126
C24	H42	1.090595
C24	H44	1.090466

Solvation input


CPCM Dielectric	-0.02905875Eh
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	-1825.71272479	Eh
Nuclear Repulsion	2462.14730366	Eh
Electronic Energy	-4287.86002846	Eh
One Electron Energy	-7401.41182036	Eh
Two Electron Energy	3113.55179190	Eh
Potential Energy	-3645.42941595	Eh
Kinetic Energy	1819.71669115	Eh
Virial Ratio	2.00329504
Dispersion correction	-0.019928055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.69384	9.35182	-1.34202
y	1.09484	-1.46636	-0.37152
z	-2.79780	2.64949	-0.14831
μ [Debye]			3.55947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71272479	Eh
Final Single Point Energy	-1825.73265285
CPCM Dielectric	-0.02905875	Eh
Nuclear Repulsion	2462.14730366	Eh
Dispersion correction	-0.019928055	Eh

Report data

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