Pyraclofos_CONF66_octanol

Title:	Pyraclofos_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393601
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF66_octanol
Cl	-6.646369	-0.736782	-1.205679
S	2.768151	0.402894	-1.490889
P	3.303928	0.339999	0.517821
O	2.075063	1.060885	1.311713
O	4.453421	1.401809	0.730873
O	3.648145	-1.004506	1.019870
N	-1.168463	-0.186686	0.938144
N	-0.727604	-1.045114	1.860020
C	2.665140	-1.385843	-1.895907
C	1.357558	-2.043636	-1.498960
C	0.875287	0.411397	1.338147
C	-2.473358	-0.312195	0.425747
C	-0.224919	0.718521	0.586636
C	0.513043	-0.699915	2.117925
C	0.144018	-1.492823	-2.227184
C	4.422915	2.782779	0.311988
C	-2.891470	0.476874	-0.640096
C	-3.348871	-1.238607	0.982423
C	-4.175833	0.348453	-1.140529
C	-4.631284	-1.371594	0.478052
C	4.052145	3.696936	1.452847
C	-5.041164	-0.575682	-0.579323
H	3.525640	-1.887852	-1.456982
H	2.798572	-1.408235	-2.979531
H	1.462924	-3.108882	-1.724931
H	1.220608	-1.977954	-0.417704
H	-0.379909	1.503753	-0.133147
H	0.015512	-0.423367	-2.054361
H	-0.767390	-1.992382	-1.896789
H	0.228809	-1.644240	-3.305375
H	1.103702	-1.241294	2.841271
H	3.745214	2.917367	-0.535325
H	5.429645	2.995909	-0.045147
H	-2.232315	1.196494	-1.104881
H	-3.036641	-1.860613	1.808875
H	-4.488482	0.968803	-1.969405
H	-5.303915	-2.095850	0.917318
H	3.019381	3.564712	1.771815
H	4.706501	3.546303	2.311846
H	4.168614	4.730394	1.125073

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.730595
S2	C9	1.836908
S2	P3	2.079887
P3	O6	1.475884
P3	O5	1.579293
P3	O4	1.630966
O4	C11	1.364550
O5	C16	1.443424
N7	C12	1.407499
N7	C13	1.353969
N7	N8	1.334583
N8	C14	1.313348
C9	H23	1.088636
C9	H24	1.092038
C9	C10	1.516585
C10	H25	1.094036
C10	H26	1.091872
C10	C15	1.518679
C11	C13	1.367314
C11	C14	1.405094
C12	C17	1.390492
C12	C18	1.390917
C13	H27	1.076429
C14	H31	1.079444
C15	H29	1.090589
C15	H30	1.092068
C15	H28	1.090925
C16	H32	1.093312
C16	H33	1.089254
C16	C21	1.508215
C17	H34	1.080909
C17	C19	1.384382
C18	H35	1.080464
C18	C20	1.384434
C19	C22	1.384838
C19	H36	1.081489
C20	C22	1.385467
C20	H37	1.081635
C21	H40	1.090429
C21	H39	1.090299
C21	H38	1.088956

Solvation input


CPCM Dielectric	-0.03019953Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2079.47364152	Eh
Nuclear Repulsion	2311.90394347	Eh
Electronic Energy	-4391.37758499	Eh
One Electron Energy	-7454.59274713	Eh
Two Electron Energy	3063.21516214	Eh
Potential Energy	-4153.00060974	Eh
Kinetic Energy	2073.52696822	Eh
Virial Ratio	2.00286790
Dispersion correction	-0.021663168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.22847	-20.38009	-0.15162
y	4.27875	-2.43631	1.84244
z	-5.29974	3.68027	-1.61947
μ [Debye]			6.24697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47364152	Eh
Final Single Point Energy	-2079.49530469
CPCM Dielectric	-0.03019953	Eh
Nuclear Repulsion	2311.90394347	Eh
Dispersion correction	-0.021663168	Eh

Report data

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