Pyraclofos_CONF167_water

Title:	Pyraclofos_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393573
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_CONF167_water
Cl	-7.350986	0.094675	-0.668720
S	2.413747	-0.560127	-1.449029
P	2.943041	-0.156329	0.509209
O	1.728499	0.803986	0.989403
O	4.162665	0.850336	0.558144
O	3.191340	-1.352633	1.342344
N	-1.663190	-0.041266	0.931716
N	-1.272945	-0.855009	1.915554
C	3.455238	-2.039955	-1.758103
C	4.952723	-1.795341	-1.731699
C	0.466709	0.296129	1.137976
C	-3.017379	-0.003792	0.542677
C	-0.633549	0.676799	0.421754
C	0.019585	-0.665384	2.057090
C	5.432607	-0.736356	-2.708908
C	4.244217	2.091559	-0.177706
C	-3.930387	-0.865129	1.141812
C	-3.449846	0.889076	-0.431149
C	-5.263126	-0.834286	0.769751
C	-4.782990	0.919045	-0.805064
C	3.886221	3.268936	0.692867
C	-5.684780	0.057610	-0.202708
H	3.135348	-2.365820	-2.749163
H	3.159958	-2.813259	-1.050643
H	5.278419	-1.551880	-0.717672
H	5.421125	-2.754539	-1.970647
H	-0.731666	1.389176	-0.379711
H	5.106262	-0.959115	-3.726957
H	6.521314	-0.685207	-2.713452
H	5.059620	0.256447	-2.451756
H	0.581215	-1.203798	2.804208
H	3.611229	2.048417	-1.066835
H	5.276877	2.158742	-0.515513
H	-3.610288	-1.563986	1.900043
H	-2.769537	1.575761	-0.914841
H	-5.963882	-1.507943	1.243401
H	-5.106739	1.618059	-1.563694
H	4.052249	4.185546	0.126656
H	2.841647	3.254119	0.999246
H	4.512731	3.310957	1.583753

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	1.730544
S2	P3	2.068309
S2	C9	1.835789
P3	O5	1.582167
P3	O6	1.478820
P3	O4	1.621081
O4	C11	1.368249
O5	C16	1.445254
N7	C12	1.409462
N7	N8	1.335068
N7	C13	1.354931
N8	C14	1.314011
C9	C10	1.517562
C9	H24	1.088893
C9	H23	1.091200
C10	H25	1.092521
C10	H26	1.093873
C10	C15	1.518774
C11	C13	1.366913
C11	C14	1.403281
C12	C17	1.390844
C12	C18	1.390172
C13	H27	1.076779
C14	H31	1.078658
C15	H29	1.089917
C15	H28	1.092038
C15	H30	1.091286
C16	H32	1.092284
C16	H33	1.088583
C16	C21	1.507407
C17	C19	1.384043
C17	H34	1.079712
C18	C20	1.384913
C18	H35	1.080886
C19	C22	1.385261
C19	H36	1.081303
C20	C22	1.384965
C20	H37	1.081182
C21	H39	1.088679
C21	H38	1.090107
C21	H40	1.089935

Solvation input


CPCM Dielectric	-0.03774910Eh
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	-2079.46518613	Eh
Nuclear Repulsion	2236.87586274	Eh
Electronic Energy	-4316.34104887	Eh
One Electron Energy	-7304.91273285	Eh
Two Electron Energy	2988.57168398	Eh
Potential Energy	-4152.99635127	Eh
Kinetic Energy	2073.53116513	Eh
Virial Ratio	2.00286179
Dispersion correction	-0.018815262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.53123	-40.72200	0.80923
y	4.45864	-2.69672	1.76192
z	-10.24956	7.84041	-2.40915
μ [Debye]			7.86037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46518613	Eh
Final Single Point Energy	-2079.4840014
CPCM Dielectric	-0.0377491	Eh
Nuclear Repulsion	2236.87586274	Eh
Dispersion correction	-0.018815262	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License