Pyraclofos_CONF503_water

Title:	Pyraclofos_CONF503_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393529
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_CONF503_water
Cl	-6.806343	-1.785299	-0.624736
S	2.469624	0.689805	-1.517804
P	2.676600	0.345798	0.512894
O	1.712879	1.439765	1.209598
O	4.026477	1.035588	0.977124
O	2.427150	-1.058046	0.915890
N	-1.735455	0.839445	0.883139
N	-1.753416	1.982794	1.563833
C	2.267463	-1.012243	-2.171804
C	3.552711	-1.814714	-2.234246
C	0.350742	1.353763	1.173741
C	-2.942280	0.212272	0.517995
C	-0.474193	0.408021	0.623310
C	-0.494405	2.313548	1.748367
C	4.601171	-1.226916	-3.161038
C	5.319615	0.559755	0.538363
C	-2.957960	-0.753629	-0.481031
C	-4.124756	0.566814	1.157696
C	-4.146633	-1.373195	-0.829703
C	-5.315364	-0.042935	0.801068
C	5.812170	-0.596191	1.371432
C	-5.319504	-1.014158	-0.187143
H	1.864009	-0.849933	-3.173062
H	1.495246	-1.515732	-1.593387
H	3.962460	-1.943547	-1.230324
H	3.278532	-2.815429	-2.579326
H	-0.272267	-0.517468	0.111414
H	4.929357	-0.240580	-2.830094
H	4.217610	-1.125368	-4.177542
H	5.482448	-1.866834	-3.201947
H	-0.223140	3.213640	2.277552
H	5.978625	1.420231	0.636490
H	5.277915	0.297535	-0.522204
H	-2.057485	-1.030718	-1.011441
H	-4.127110	1.316110	1.935683
H	-4.148068	-2.123673	-1.608058
H	-6.230350	0.239572	1.303296
H	5.841165	-0.340819	2.430519
H	5.201695	-1.489035	1.242157
H	6.828081	-0.841379	1.060460

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	1.731137
S2	P3	2.070003
S2	C9	1.834544
P3	O5	1.585398
P3	O6	1.481691
P3	O4	1.615834
O4	C11	1.365320
O5	C16	1.446075
N7	C13	1.358094
N7	N8	1.330757
N7	C12	1.408227
N8	C14	1.314747
C9	H23	1.091621
C9	C10	1.516483
C9	H24	1.088295
C10	H25	1.091949
C10	C15	1.517800
C10	H26	1.093474
C11	C13	1.370372
C11	C14	1.402018
C12	C17	1.389699
C12	C18	1.390384
C13	H27	1.076727
C14	H31	1.078790
C15	H30	1.089871
C15	H29	1.091197
C15	H28	1.090912
C16	C21	1.507589
C16	H32	1.088275
C16	H33	1.093298
C17	C19	1.385055
C17	H34	1.081188
C18	H35	1.080145
C18	C20	1.384386
C19	H36	1.081229
C19	C22	1.384708
C20	H37	1.081315
C20	C22	1.385587
C21	H40	1.090365
C21	H38	1.089826
C21	H39	1.089294

Solvation input


CPCM Dielectric	-0.03523666Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46371498	Eh
Nuclear Repulsion	2246.67176297	Eh
Electronic Energy	-4326.13547795	Eh
One Electron Energy	-7324.28644352	Eh
Two Electron Energy	2998.15096557	Eh
Potential Energy	-4152.98864096	Eh
Kinetic Energy	2073.52492598	Eh
Virial Ratio	2.00286410
Dispersion correction	-0.019144462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.02465	-40.18481	1.83984
y	-7.16814	6.59023	-0.57791
z	-9.94810	8.20471	-1.74339
μ [Debye]			6.60790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46371498	Eh
Final Single Point Energy	-2079.48285944
CPCM Dielectric	-0.03523666	Eh
Nuclear Repulsion	2246.67176297	Eh
Dispersion correction	-0.019144462	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License