Pyraclofos_CONF5_octanol

Title:	Pyraclofos_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393615
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_CONF5_octanol
Cl	-6.776320	0.707477	-0.687878
S	2.545169	0.121692	-1.581646
P	3.085395	0.507474	0.376359
O	2.198375	-0.419783	1.357688
O	2.422362	1.928729	0.640915
O	4.519110	0.330379	0.685176
N	-1.252588	-0.722368	0.817090
N	-0.982527	-1.938543	1.284408
C	3.735647	-1.210287	-1.996347
C	3.463969	-2.539307	-1.316266
C	0.879672	-0.712369	1.200392
C	-2.568225	-0.380595	0.453003
C	-0.153910	0.068953	0.752919
C	0.311647	-1.955335	1.516820
C	2.103747	-3.133611	-1.636649
C	3.015356	3.141455	0.115381
C	-3.639927	-0.981011	1.102580
C	-2.795178	0.548333	-0.554339
C	-4.936045	-0.650657	0.746474
C	-4.091478	0.890986	-0.901776
C	3.990197	3.745472	1.093243
C	-5.154936	0.287416	-0.250495
H	4.741176	-0.846527	-1.790192
H	3.642163	-1.304810	-3.080159
H	4.250006	-3.223352	-1.648806
H	3.593967	-2.442069	-0.236007
H	-0.197863	1.095904	0.431918
H	1.985153	-4.107847	-1.161549
H	1.976788	-3.272988	-2.712143
H	1.288286	-2.499158	-1.287251
H	0.801701	-2.837085	1.900343
H	2.177151	3.811089	-0.069214
H	3.493785	2.941863	-0.846485
H	-3.470902	-1.702711	1.889582
H	-1.971244	1.001405	-1.089824
H	-5.766656	-1.119374	1.256447
H	-4.261051	1.614106	-1.687861
H	4.360094	4.687544	0.686840
H	3.516295	3.960071	2.050732
H	4.848799	3.097644	1.264579

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	1.731081
S2	C9	1.833953
S2	P3	2.067476
P3	O6	1.477251
P3	O5	1.590462
P3	O4	1.615431
O4	C11	1.359899
O5	C16	1.448631
N7	N8	1.330564
N7	C12	1.407220
N7	C13	1.355507
N8	C14	1.314984
C9	H24	1.091935
C9	H23	1.088995
C9	C10	1.517436
C10	C15	1.518567
C10	H26	1.092389
C10	H25	1.093780
C11	C14	1.402763
C11	C13	1.370762
C12	C18	1.388939
C12	C17	1.389602
C13	H27	1.076848
C14	H31	1.079225
C15	H28	1.090376
C15	H30	1.090682
C15	H29	1.091894
C16	H32	1.088610
C16	H33	1.092665
C16	C21	1.507105
C17	C19	1.384149
C17	H34	1.081107
C18	C20	1.385105
C18	H35	1.082075
C19	C22	1.386305
C19	H36	1.081519
C20	H37	1.081475
C20	C22	1.385427
C21	H38	1.090636
C21	H39	1.089688
C21	H40	1.089144

Solvation input


CPCM Dielectric	-0.02952606Eh
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	-2079.47578715	Eh
Nuclear Repulsion	2281.13830673	Eh
Electronic Energy	-4360.61409388	Eh
One Electron Energy	-7393.08319577	Eh
Two Electron Energy	3032.46910189	Eh
Potential Energy	-4153.00418172	Eh
Kinetic Energy	2073.52839458	Eh
Virial Ratio	2.00286825
Dispersion correction	-0.019802959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.56788	-29.69430	-0.12642
y	-2.51433	3.54825	1.03392
z	-5.33705	3.96915	-1.36790
μ [Debye]			4.37021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47578715	Eh
Final Single Point Energy	-2079.49559011
CPCM Dielectric	-0.02952606	Eh
Nuclear Repulsion	2281.13830673	Eh
Dispersion correction	-0.019802959	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License