Pyraclofos_CONF310_octanol

Title:	Pyraclofos_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393645
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_CONF310_octanol
Cl	-6.970595	-0.446751	-1.019324
S	2.790368	0.748509	-1.328553
P	3.182786	0.448773	0.689743
O	1.833710	0.944013	1.452802
O	4.190569	1.572479	1.160351
O	3.633960	-0.912369	1.039364
N	-1.367550	-0.313840	0.842590
N	-0.879400	-1.341674	1.538506
C	3.038616	-0.939258	-2.000178
C	1.846714	-1.852806	-1.790667
C	0.672737	0.242310	1.315580
C	-2.700863	-0.339544	0.391268
C	-0.455703	0.672182	0.671230
C	0.361471	-1.025646	1.834585
C	2.089290	-3.219445	-2.413804
C	4.050485	2.973537	0.829455
C	-3.359714	0.842512	0.074595
C	-3.364703	-1.555664	0.274674
C	-4.670798	0.809062	-0.370487
C	-4.679621	-1.588849	-0.156549
C	5.240605	3.428283	0.026639
C	-5.326327	-0.406254	-0.479732
H	3.954949	-1.353991	-1.583176
H	3.216727	-0.767513	-3.063305
H	1.649192	-1.968208	-0.723219
H	0.956987	-1.393576	-2.226800
H	-0.648592	1.575236	0.116393
H	2.953576	-3.713200	-1.966535
H	2.268043	-3.145720	-3.487923
H	1.227255	-3.870578	-2.267013
H	0.983548	-1.693184	2.411000
H	3.979663	3.509176	1.775551
H	3.122169	3.160482	0.283646
H	-2.874293	1.803332	0.182558
H	-2.861825	-2.480982	0.517496
H	-5.175322	1.734382	-0.613369
H	-5.189039	-2.539117	-0.242640
H	6.171524	3.287131	0.575847
H	5.310323	2.896986	-0.922452
H	5.139385	4.491913	-0.191078

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	1.731016
S2	P3	2.077824
S2	C9	1.833375
P3	O6	1.475974
P3	O4	1.627123
P3	O5	1.581080
O4	C11	1.363479
O5	C16	1.446402
N7	C13	1.353909
N7	C12	1.407862
N7	N8	1.333804
N8	C14	1.314267
C9	H24	1.091540
C9	C10	1.516277
C9	H23	1.088834
C10	H25	1.091686
C10	C15	1.521461
C10	H26	1.092116
C11	C13	1.368705
C11	C14	1.404979
C12	C17	1.389828
C12	C18	1.390405
C13	H27	1.077291
C14	H31	1.079278
C15	H28	1.091253
C15	H29	1.091384
C15	H30	1.090241
C16	H32	1.089506
C16	C21	1.505886
C16	H33	1.092990
C17	H34	1.081880
C17	C19	1.384976
C18	H35	1.080769
C18	C20	1.384220
C19	C22	1.385152
C19	H36	1.081551
C20	C22	1.386076
C20	H37	1.081632
C21	H38	1.090029
C21	H39	1.089913
C21	H40	1.090392

Solvation input


CPCM Dielectric	-0.03030343Eh
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	-2079.47520903	Eh
Nuclear Repulsion	2255.07464629	Eh
Electronic Energy	-4334.54985532	Eh
One Electron Energy	-7341.13600684	Eh
Two Electron Energy	3006.58615152	Eh
Potential Energy	-4152.99440627	Eh
Kinetic Energy	2073.51919724	Eh
Virial Ratio	2.00287242
Dispersion correction	-0.018960010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.20348	-29.32351	-0.12003
y	-0.26837	2.28974	2.02137
z	-9.91673	8.34692	-1.56981
μ [Debye]			6.51249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47520903	Eh
Final Single Point Energy	-2079.49416904
CPCM Dielectric	-0.03030343	Eh
Nuclear Repulsion	2255.07464629	Eh
Dispersion correction	-0.018960010	Eh

Report data

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