Pyraclofos_CONF230_octanol

Title:	Pyraclofos_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393664
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_CONF230_octanol
Cl	-7.077125	-0.579675	1.120676
S	4.032926	-0.551521	-0.523745
P	2.764234	1.006934	-0.012832
O	1.691870	1.171458	-1.217247
O	3.589456	2.313084	-0.375382
O	2.161128	0.876140	1.331845
N	-1.496929	-0.194965	-0.770044
N	-1.029359	-1.054451	-1.675820
C	3.614594	-1.814425	0.739020
C	2.340179	-2.586914	0.457286
C	0.525250	0.464872	-1.179365
C	-2.821092	-0.306437	-0.304299
C	-0.587558	0.748972	-0.433561
C	0.201877	-0.671703	-1.936570
C	2.380409	-3.392723	-0.829412
C	4.719232	2.739959	0.418684
C	-3.180129	0.236755	0.923135
C	-3.773515	-0.953834	-1.082600
C	-4.491518	0.156367	1.361220
C	-5.081913	-1.047131	-0.639181
C	4.291611	3.558121	1.611743
C	-5.436453	-0.483898	0.576545
H	3.592361	-1.331444	1.714083
H	4.481145	-2.478750	0.728263
H	2.188233	-3.261554	1.305084
H	1.486014	-1.905570	0.456613
H	-0.790215	1.549585	0.258102
H	1.443798	-3.929854	-0.981749
H	3.185352	-4.130210	-0.807772
H	2.538797	-2.758780	-1.702874
H	0.812308	-1.204773	-2.649111
H	5.330366	3.331254	-0.261139
H	5.311332	1.873482	0.724287
H	-2.448384	0.717387	1.558531
H	-3.504309	-1.380098	-2.038676
H	-4.762332	0.585515	2.316248
H	-5.818217	-1.548634	-1.252517
H	3.745188	2.964519	2.343737
H	5.180429	3.955074	2.103763
H	3.671408	4.404053	1.314163

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	1.731201
S2	C9	1.834258
S2	P3	2.073498
P3	O4	1.621002
P3	O6	1.479527
P3	O5	1.586966
O4	C11	1.364442
O5	C16	1.445392
N7	C13	1.353216
N7	C12	1.408102
N7	N8	1.333330
N8	C14	1.315458
C9	C10	1.516656
C9	H24	1.091950
C9	H23	1.088353
C10	H25	1.094070
C10	C15	1.518729
C10	H26	1.092624
C11	C13	1.369408
C11	C14	1.403471
C12	C17	1.389446
C12	C18	1.389959
C13	H27	1.077241
C14	H31	1.079122
C15	H29	1.091920
C15	H30	1.090828
C15	H28	1.090393
C16	H33	1.093050
C16	H32	1.088703
C16	C21	1.508522
C17	H34	1.081751
C17	C19	1.384963
C18	C20	1.384641
C18	H35	1.080858
C19	C22	1.385120
C19	H36	1.081474
C20	C22	1.385972
C20	H37	1.081587
C21	H39	1.090712
C21	H40	1.090324
C21	H38	1.089384

Solvation input


CPCM Dielectric	-0.02713740Eh
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	-2079.47544361	Eh
Nuclear Repulsion	2257.35574329	Eh
Electronic Energy	-4336.83118690	Eh
One Electron Energy	-7346.22821015	Eh
Two Electron Energy	3009.39702325	Eh
Potential Energy	-4153.00080935	Eh
Kinetic Energy	2073.52536574	Eh
Virial Ratio	2.00286955
Dispersion correction	-0.019489785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.64107	-30.17559	1.46549
y	-4.33092	4.49262	0.16170
z	3.90820	-3.43065	0.47754
μ [Debye]			3.93925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47544361	Eh
Final Single Point Energy	-2079.4949334
CPCM Dielectric	-0.0271374	Eh
Nuclear Repulsion	2257.35574329	Eh
Dispersion correction	-0.019489785	Eh

Report data

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