Pyraclofos_CONF278_water

Title:	Pyraclofos_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393555
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_CONF278_water
Cl	-6.896250	-0.463460	-1.066384
S	2.747751	0.825542	-1.291867
P	3.201229	0.443247	0.697359
O	1.883573	0.905143	1.534518
O	4.233065	1.539473	1.178754
O	3.651180	-0.937884	0.975883
N	-1.306525	-0.355385	0.846742
N	-0.835189	-1.378434	1.564890
C	2.859783	-0.857541	-2.011812
C	1.650407	-1.726063	-1.725966
C	0.717331	0.208319	1.376950
C	-2.632646	-0.379693	0.370757
C	-0.391642	0.632431	0.697960
C	0.396214	-1.056631	1.892563
C	1.782153	-3.080015	-2.406655
C	4.095310	2.954650	0.894705
C	-3.214334	0.767324	-0.155921
C	-3.370335	-1.556371	0.442693
C	-4.523259	0.739849	-0.607327
C	-4.682169	-1.581979	0.001710
C	5.217498	3.410539	0.000500
C	-5.253980	-0.433444	-0.520775
H	3.788264	-1.320599	-1.682033
H	2.956045	-0.665751	-3.081597
H	1.540232	-1.870228	-0.649968
H	0.746784	-1.217881	-2.069216
H	-0.566992	1.537902	0.142173
H	1.868543	-2.978454	-3.489159
H	0.911837	-3.702298	-2.200698
H	2.662948	-3.617092	-2.051709
H	1.004662	-1.719128	2.488149
H	4.123261	3.461368	1.858297
H	3.123901	3.172100	0.443747
H	-2.672025	1.700217	-0.215913
H	-2.931558	-2.456873	0.845811
H	-4.965263	1.639827	-1.011864
H	-5.248215	-2.500946	0.067326
H	5.123618	4.483824	-0.165088
H	6.190728	3.226426	0.454932
H	5.183962	2.917043	-0.970718

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	1.730792
S2	C9	1.834023
S2	P3	2.075768
P3	O6	1.479038
P3	O4	1.628005
P3	O5	1.580550
O4	C11	1.367667
O5	C16	1.449961
N7	C13	1.354595
N7	C12	1.409166
N7	N8	1.335861
N8	C14	1.314260
C9	C10	1.516123
C9	H23	1.088694
C9	H24	1.091096
C10	H25	1.091189
C10	C15	1.521144
C10	H26	1.092064
C11	C13	1.367742
C11	C14	1.403236
C12	C17	1.389748
C12	C18	1.390658
C13	H27	1.076812
C14	H31	1.078811
C15	H30	1.090980
C15	H28	1.090685
C15	H29	1.089543
C16	H32	1.089061
C16	H33	1.092833
C16	C21	1.505571
C17	H34	1.080735
C17	C19	1.384849
C18	H35	1.079784
C18	C20	1.384207
C19	C22	1.384941
C19	H36	1.081193
C20	C22	1.385313
C20	H37	1.081302
C21	H39	1.089763
C21	H40	1.089921
C21	H38	1.090034

Solvation input


CPCM Dielectric	-0.03679253Eh
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	-2079.46472230	Eh
Nuclear Repulsion	2267.39086819	Eh
Electronic Energy	-4346.85559049	Eh
One Electron Energy	-7365.78415959	Eh
Two Electron Energy	3018.92856910	Eh
Potential Energy	-4152.98844944	Eh
Kinetic Energy	2073.52372714	Eh
Virial Ratio	2.00286517
Dispersion correction	-0.019411559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.72398	-27.94445	-0.22047
y	0.29265	1.93392	2.22657
z	-9.78909	8.17996	-1.60913
μ [Debye]			7.00520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4647223	Eh
Final Single Point Energy	-2079.48413386
CPCM Dielectric	-0.03679253	Eh
Nuclear Repulsion	2267.39086819	Eh
Dispersion correction	-0.019411559	Eh

Report data

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