Pyraclofos_CONF368_water

Title:	Pyraclofos_CONF368_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393548
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_CONF368_water
Cl	-6.757458	-1.257184	-1.116157
S	2.685162	0.801041	-1.517797
P	3.081659	0.794084	0.512871
O	1.786590	1.435500	1.253178
O	4.020727	2.046461	0.760372
O	3.498323	-0.529479	1.032250
N	-1.333524	-0.119421	0.931967
N	-0.818702	-0.892370	1.892575
C	2.657632	-0.991687	-1.914261
C	1.365627	-1.698761	-1.553236
C	0.649292	0.672922	1.297074
C	-2.625463	-0.383475	0.435515
C	-0.470970	0.845070	0.531426
C	0.387495	-0.427836	2.126771
C	0.154683	-1.197907	-2.320606
C	5.418268	2.018669	0.384889
C	-3.108330	0.291373	-0.680017
C	-3.423512	-1.330797	1.068313
C	-4.381944	0.026162	-1.155696
C	-4.693379	-1.601244	0.589255
C	6.277835	1.457686	1.489577
C	-5.167951	-0.920252	-0.519857
H	3.522664	-1.457721	-1.446979
H	2.823303	-1.014542	-2.993023
H	1.519758	-2.759485	-1.770599
H	1.194448	-1.634207	-0.476568
H	-0.695961	1.576952	-0.225275
H	-0.026181	-0.136165	-2.148152
H	-0.744714	-1.737366	-2.022792
H	0.285019	-1.340948	-3.394789
H	1.021642	-0.877771	2.874525
H	5.673816	3.055566	0.176544
H	5.546921	1.455147	-0.542531
H	-2.510237	1.025961	-1.200582
H	-3.061946	-1.862097	1.936029
H	-4.747450	0.557314	-2.023648
H	-5.305043	-2.340259	1.088241
H	7.325597	1.560256	1.207029
H	6.129878	1.999900	2.423302
H	6.082305	0.400373	1.663840

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	1.730789
S2	P3	2.069027
S2	C9	1.836250
P3	O5	1.584788
P3	O4	1.623783
P3	O6	1.481615
O4	C11	1.370000
O5	C16	1.447370
N7	C12	1.409005
N7	C13	1.354502
N7	N8	1.336136
N8	C14	1.313602
C9	H23	1.088035
C9	H24	1.091649
C9	C10	1.516433
C10	H25	1.093681
C10	H26	1.092100
C10	C15	1.518584
C11	C14	1.403069
C11	C13	1.367786
C12	C17	1.390321
C12	C18	1.390947
C13	H27	1.076508
C14	H31	1.078759
C15	H29	1.090240
C15	H30	1.091475
C15	H28	1.090756
C16	H33	1.092802
C16	H32	1.088057
C16	C21	1.507943
C17	H34	1.080890
C17	C19	1.385171
C18	C20	1.383908
C18	H35	1.079787
C19	H36	1.081230
C19	C22	1.384846
C20	H37	1.081325
C20	C22	1.385315
C21	H38	1.090027
C21	H39	1.089830
C21	H40	1.089271

Solvation input


CPCM Dielectric	-0.03392682Eh
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	-2079.46606515	Eh
Nuclear Repulsion	2295.69248583	Eh
Electronic Energy	-4375.15855098	Eh
One Electron Energy	-7422.63464067	Eh
Two Electron Energy	3047.47608969	Eh
Potential Energy	-4152.99790132	Eh
Kinetic Energy	2073.53183617	Eh
Virial Ratio	2.00286189
Dispersion correction	-0.021335372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.85873	-28.06970	0.78902
y	-2.16747	3.00268	0.83521
z	-5.56486	3.78464	-1.78022
μ [Debye]			5.38555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46606515	Eh
Final Single Point Energy	-2079.48740052
CPCM Dielectric	-0.03392682	Eh
Nuclear Repulsion	2295.69248583	Eh
Dispersion correction	-0.021335372	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License