Pyraclofos_CONF529_water

Title:	Pyraclofos_CONF529_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393526
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_CONF529_water
Cl	-6.814632	-0.937794	-1.131344
S	2.937021	0.564138	-1.361641
P	3.252045	0.836729	0.667097
O	1.810332	1.261773	1.275935
O	3.908559	2.271303	0.834855
O	3.924561	-0.298375	1.343290
N	-1.248978	-0.327093	0.725015
N	-0.651542	-1.304368	1.408344
C	3.425065	-1.186777	-1.605965
C	2.413974	-2.209372	-1.127858
C	0.729351	0.430955	1.168094
C	-2.577177	-0.473876	0.279879
C	-0.446779	0.745755	0.543059
C	0.556723	-0.860931	1.688290
C	1.048768	-2.084057	-1.778746
C	5.339140	2.449359	0.946096
C	-3.060069	-1.732897	-0.053134
C	-3.400316	0.640341	0.180975
C	-4.368630	-1.877539	-0.482555
C	-4.704799	0.499742	-0.262135
C	6.071170	2.179058	-0.344350
C	-5.181122	-0.759537	-0.588287
H	4.403757	-1.338362	-1.154612
H	3.556746	-1.252482	-2.687560
H	2.839402	-3.191303	-1.352793
H	2.323372	-2.162868	-0.041570
H	-0.746317	1.622906	-0.006392
H	0.582084	-1.124342	-1.554401
H	0.377605	-2.867969	-1.428031
H	1.119718	-2.170647	-2.864391
H	1.248006	-1.459895	2.259993
H	5.718686	1.822663	1.754245
H	5.458625	3.488269	1.246762
H	-2.421774	-2.602520	0.013891
H	-3.044704	1.622519	0.462483
H	-4.742027	-2.858718	-0.741265
H	-5.342292	1.369885	-0.334739
H	6.049840	1.124754	-0.621742
H	5.666390	2.765892	-1.168274
H	7.115828	2.462656	-0.214016

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	1.730619
S2	P3	2.071068
S2	C9	1.834008
P3	O5	1.586555
P3	O4	1.621691
P3	O6	1.482557
O4	C11	1.367629
O5	C16	1.445905
N7	C12	1.408476
N7	C13	1.351900
N7	N8	1.333767
N8	C14	1.317160
C9	H23	1.088364
C9	H24	1.091561
C9	C10	1.515451
C10	H26	1.091051
C10	H25	1.093514
C10	C15	1.517612
C11	C13	1.368594
C11	C14	1.403344
C12	C18	1.388819
C12	C17	1.388962
C13	H27	1.077503
C14	H31	1.078645
C15	H30	1.091401
C15	H29	1.089944
C15	H28	1.090494
C16	H33	1.088123
C16	H32	1.090829
C16	C21	1.508039
C17	C19	1.384794
C17	H34	1.080813
C18	C20	1.384843
C18	H35	1.081841
C19	C22	1.386092
C19	H36	1.081235
C20	C22	1.385295
C20	H37	1.081119
C21	H40	1.090287
C21	H39	1.089528
C21	H38	1.090394

Solvation input


CPCM Dielectric	-0.03399426Eh
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	-2079.46447465	Eh
Nuclear Repulsion	2282.79399824	Eh
Electronic Energy	-4362.25847289	Eh
One Electron Energy	-7397.05393628	Eh
Two Electron Energy	3034.79546339	Eh
Potential Energy	-4152.99969957	Eh
Kinetic Energy	2073.53522492	Eh
Virial Ratio	2.00285949
Dispersion correction	-0.021192516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.08604	-31.37858	0.70746
y	-3.26911	4.15558	0.88646
z	-6.73535	5.23262	-1.50273
μ [Debye]			4.78541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46447465	Eh
Final Single Point Energy	-2079.48566717
CPCM Dielectric	-0.03399426	Eh
Nuclear Repulsion	2282.79399824	Eh
Dispersion correction	-0.021192516	Eh

Report data

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