Pyraclofos_CONF501_water

Title:	Pyraclofos_CONF501_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393530
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_CONF501_water
Cl	-6.791532	-1.783299	-0.655587
S	2.446364	0.707517	-1.504334
P	2.678835	0.341665	0.520011
O	1.717897	1.423019	1.240177
O	4.031279	1.032180	0.976014
O	2.441011	-1.067768	0.910058
N	-1.729353	0.822123	0.908748
N	-1.749673	1.965371	1.590244
C	2.246049	-0.989244	-2.172151
C	3.537308	-1.779497	-2.263011
C	0.355788	1.338146	1.203232
C	-2.933923	0.197435	0.533164
C	-0.467393	0.391389	0.652131
C	-0.491155	2.298205	1.774887
C	4.564487	-1.173444	-3.202495
C	5.319945	0.558227	0.522412
C	-2.949084	-0.733949	-0.498149
C	-4.113590	0.519858	1.194369
C	-4.135634	-1.349889	-0.859948
C	-5.302642	-0.084321	0.823617
C	5.818434	-0.605390	1.341285
C	-5.306580	-1.020584	-0.197991
H	1.824624	-0.820747	-3.164872
H	1.487831	-1.505066	-1.586061
H	3.964730	-1.912184	-1.266959
H	3.267253	-2.779864	-2.612094
H	-0.264247	-0.534734	0.142213
H	5.453324	-1.801458	-3.260281
H	4.884557	-0.184565	-2.871116
H	4.163971	-1.071519	-4.212382
H	-0.221356	3.198921	2.303631
H	5.981012	1.416842	0.622035
H	5.268763	0.304973	-0.539951
H	-2.049402	-0.984102	-1.043492
H	-4.114496	1.241267	1.998485
H	-4.138012	-2.072208	-1.664505
H	-6.216599	0.173532	1.340800
H	6.831186	-0.848959	1.019650
H	5.856360	-0.359074	2.402157
H	5.205799	-1.496304	1.209605

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	1.730957
S2	P3	2.070233
S2	C9	1.834422
P3	O5	1.585514
P3	O6	1.481620
P3	O4	1.615973
O4	C11	1.365251
O5	C16	1.446045
N7	C12	1.407937
N7	C13	1.357913
N7	N8	1.331114
N8	C14	1.314815
C9	H23	1.091552
C9	C10	1.516610
C9	H24	1.088333
C10	H25	1.091978
C10	C15	1.518232
C10	H26	1.093400
C11	C13	1.370288
C11	C14	1.402075
C12	C18	1.390238
C12	C17	1.389717
C13	H27	1.076563
C14	H31	1.078727
C15	H28	1.089850
C15	H30	1.091180
C15	H29	1.090935
C16	C21	1.507663
C16	H32	1.088188
C16	H33	1.093331
C17	C19	1.384984
C17	H34	1.081389
C18	H35	1.080294
C18	C20	1.384317
C19	H36	1.081232
C19	C22	1.384826
C20	H37	1.081334
C20	C22	1.385744
C21	H38	1.090157
C21	H39	1.089752
C21	H40	1.089215

Solvation input


CPCM Dielectric	-0.03521918Eh
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	-2079.46379016	Eh
Nuclear Repulsion	2247.92074107	Eh
Electronic Energy	-4327.38453123	Eh
One Electron Energy	-7326.77475004	Eh
Two Electron Energy	2999.39021881	Eh
Potential Energy	-4152.99007232	Eh
Kinetic Energy	2073.52628217	Eh
Virial Ratio	2.00286348
Dispersion correction	-0.019173327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.88076	-40.06858	1.81218
y	-6.98349	6.41574	-0.56774
z	-10.15949	8.40706	-1.75243
μ [Debye]			6.56814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46379016	Eh
Final Single Point Energy	-2079.48296348
CPCM Dielectric	-0.03521918	Eh
Nuclear Repulsion	2247.92074107	Eh
Dispersion correction	-0.019173327	Eh

Report data

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