Pyraclofos_CONF307_octanol

Title:	Pyraclofos_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393647
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_CONF307_octanol
Cl	-7.041746	-0.551490	-0.810669
S	2.616060	0.221875	-1.555421
P	3.180159	0.151123	0.434980
O	1.963391	-0.483274	1.290505
O	3.094464	1.669433	0.889542
O	4.414842	-0.607857	0.710305
N	-1.436303	0.201599	0.892747
N	-1.123152	1.212721	1.705213
C	3.388564	-1.316714	-2.178707
C	2.713715	-2.590209	-1.704664
C	0.691321	0.001789	1.254974
C	-2.768403	0.020946	0.475621
C	-0.360299	-0.561585	0.587488
C	0.165328	1.111997	1.937153
C	3.393064	-3.817228	-2.294167
C	4.092529	2.639309	0.496162
C	-3.114152	-1.047825	-0.343609
C	-3.748385	0.914803	0.893918
C	-4.428701	-1.224235	-0.740118
C	-5.062681	0.738559	0.497831
C	4.143379	3.715460	1.547837
C	-5.397896	-0.330194	-0.317378
H	4.447913	-1.297050	-1.924607
H	3.314887	-1.221030	-3.263867
H	2.745496	-2.649361	-0.614677
H	1.659467	-2.570589	-1.989460
H	-0.394294	-1.427862	-0.050702
H	2.900678	-4.730803	-1.959581
H	4.439222	-3.876505	-1.989049
H	3.364346	-3.806898	-3.385127
H	0.670455	1.816066	2.580462
H	3.812935	3.048978	-0.475836
H	5.065337	2.154049	0.393970
H	-2.377343	-1.760801	-0.685740
H	-3.493369	1.748587	1.531516
H	-4.685276	-2.060392	-1.376087
H	-5.817930	1.437967	0.829767
H	4.882741	4.462889	1.259150
H	3.182191	4.219584	1.652936
H	4.435037	3.311304	2.517476

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	1.730477
S2	P3	2.070002
S2	C9	1.830984
P3	O6	1.475228
P3	O5	1.587210
P3	O4	1.617067
O4	C11	1.361878
O5	C16	1.446216
N7	C12	1.407523
N7	N8	1.334366
N7	C13	1.354037
N8	C14	1.313058
C9	H24	1.091859
C9	H23	1.089575
C9	C10	1.517210
C10	H25	1.092053
C10	C15	1.521382
C10	H26	1.092215
C11	C14	1.405204
C11	C13	1.367052
C12	C18	1.390797
C12	C17	1.390306
C13	H27	1.076512
C14	H31	1.079219
C15	H29	1.091356
C15	H30	1.091387
C15	H28	1.090418
C16	H33	1.091914
C16	H32	1.091229
C16	C21	1.505559
C17	C19	1.384333
C17	H34	1.080868
C18	H35	1.080167
C18	C20	1.383951
C19	H36	1.081409
C19	C22	1.384687
C20	H37	1.081552
C20	C22	1.385340
C21	H40	1.090232
C21	H39	1.090444
C21	H38	1.090251

Solvation input


CPCM Dielectric	-0.02993422Eh
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	-2079.47702504	Eh
Nuclear Repulsion	2235.78064907	Eh
Electronic Energy	-4315.25767411	Eh
One Electron Energy	-7302.46354230	Eh
Two Electron Energy	2987.20586819	Eh
Potential Energy	-4153.02109839	Eh
Kinetic Energy	2073.54407335	Eh
Virial Ratio	2.00286126
Dispersion correction	-0.018121152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.02257	-32.80366	0.21891
y	-2.27151	2.47882	0.20730
z	-6.20007	4.72545	-1.47462
μ [Debye]			3.82571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47702504	Eh
Final Single Point Energy	-2079.49514619
CPCM Dielectric	-0.02993422	Eh
Nuclear Repulsion	2235.78064907	Eh
Dispersion correction	-0.018121152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License