pyrazophos_CONF253_octanol

Title:	pyrazophos_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397696
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_CONF253_octanol
S	4.757485	1.845688	0.162798
P	3.403702	0.523691	0.436732
O	1.961025	1.211302	0.747697
O	3.532073	-0.430180	1.698595
O	3.120833	-0.503993	-0.743394
O	-4.956061	1.071366	-0.999163
O	-5.738965	-0.906922	-0.326255
N	-1.253247	0.382727	0.265667
N	-1.799172	-1.792223	1.025052
N	-0.229178	1.233976	0.159483
C	-0.898821	-0.819899	0.849441
C	-3.443863	-0.370895	0.021572
C	-2.504094	0.611995	-0.144978
C	-3.034046	-1.605851	0.636988
C	0.776182	0.567541	0.687816
C	0.445682	-0.715965	1.141239
C	-3.964061	-2.750094	0.873693
C	-4.829046	-0.123087	-0.441760
C	4.787022	-0.992968	2.134818
C	3.268214	-0.179106	-2.140526
C	-6.237034	1.454128	-1.530004
C	5.320908	-2.046447	1.195841
C	2.151799	0.693710	-2.657778
C	-6.472831	0.885218	-2.909993
H	-2.689867	1.577792	-0.592013
H	1.067004	-1.456737	1.613320
H	-3.411008	-3.560033	1.343759
H	-4.790919	-2.471269	1.526242
H	-4.396585	-3.119403	-0.055709
H	4.568013	-1.419638	3.111837
H	5.509049	-0.185793	2.274239
H	3.272830	-1.143246	-2.645744
H	4.241623	0.289053	-2.299215
H	-7.031249	1.170012	-0.838309
H	-6.199134	2.541574	-1.564998
H	5.638470	-1.629513	0.239841
H	4.587507	-2.831573	1.011585
H	6.195032	-2.508778	1.655737
H	2.164686	1.689400	-2.213061
H	1.174180	0.243205	-2.485137
H	2.276797	0.815445	-3.734429
H	-6.527646	-0.203238	-2.907692
H	-7.423558	1.262747	-3.289089
H	-5.692121	1.193528	-3.606086

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	1.911922
P2	O3	1.628135
P2	O5	1.590235
P2	O4	1.587025
O3	C15	1.349765
O4	C19	1.442885
O5	C20	1.441961
O6	C21	1.438468
O6	C18	1.324216
O7	C18	1.206520
N8	C13	1.336343
N8	N10	1.335896
N8	C11	1.383011
N9	C14	1.307762
N9	C11	1.336744
N10	C15	1.316822
C11	C16	1.379723
C12	C14	1.439376
C12	C18	1.481492
C12	C13	1.370028
C13	H25	1.080331
C14	C17	1.493402
C15	C16	1.400789
C16	H26	1.075939
C17	H27	1.087580
C17	H28	1.089614
C17	H29	1.089612
C19	H31	1.091922
C19	H30	1.088383
C19	C22	1.508817
C20	H33	1.091733
C20	C23	1.508556
C20	H32	1.088500
C21	H35	1.088669
C21	C24	1.511168
C21	H34	1.090844
C22	H37	1.090069
C22	H36	1.090236
C22	H38	1.090572
C23	H39	1.090568
C23	H40	1.090183
C23	H41	1.090698
C24	H43	1.090928
C24	H44	1.090463
C24	H42	1.089838

Solvation input


CPCM Dielectric	-0.02999031Eh
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	-1825.71271466	Eh
Nuclear Repulsion	2471.43261967	Eh
Electronic Energy	-4297.14533434	Eh
One Electron Energy	-7419.18327840	Eh
Two Electron Energy	3122.03794406	Eh
Potential Energy	-3645.40830668	Eh
Kinetic Energy	1819.69559201	Eh
Virial Ratio	2.00330666
Dispersion correction	-0.020880437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.01186	9.09124	-0.92063
y	-9.91977	9.04854	-0.87123
z	-13.20173	11.99468	-1.20705
μ [Debye]			4.44892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71271466	Eh
Final Single Point Energy	-1825.7335951
CPCM Dielectric	-0.02999031	Eh
Nuclear Repulsion	2471.43261967	Eh
Dispersion correction	-0.020880437	Eh

Report data

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