tolclofosmethyl_CONF6_water

Title:	tolclofosmethyl_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397599
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H11Cl2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
tolclofosmethyl_CONF6_water
Cl	1.026432	-1.367767	-2.297957
Cl	0.344458	0.604448	2.631398
S	-1.250356	1.894610	-0.888975
P	-1.688548	0.137301	-0.285700
O	-0.437830	-0.803089	0.172501
O	-2.653165	0.151311	0.977307
O	-2.325359	-0.889267	-1.328071
C	0.848122	-0.355872	0.179066
C	3.520548	0.482340	0.212828
C	1.674996	-0.574271	-0.914133
C	1.371746	0.305207	1.281152
C	2.998295	-0.170980	-0.898687
C	2.691775	0.719116	1.304955
C	4.959848	0.896017	0.245038
C	-3.001108	-1.044541	1.694913
C	-3.554281	-0.551082	-1.985718
H	3.624244	-0.355776	-1.761806
H	3.076164	1.235464	2.174871
H	5.107270	1.777337	0.867340
H	5.580938	0.098290	0.656343
H	5.332575	1.116005	-0.754164
H	-3.869106	-0.799840	2.300786
H	-2.183141	-1.348138	2.346682
H	-3.257563	-1.863734	1.024193
H	-4.372241	-0.452352	-1.271887
H	-3.774645	-1.364430	-2.670873
H	-3.450689	0.375926	-2.550016

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	C10	1.721987
Cl2	C11	1.722797
S3	P4	1.908949
P4	O6	1.589298
P4	O7	1.595590
P4	O5	1.630514
O5	C8	1.361513
O6	C15	1.437388
O7	C16	1.434266
C8	C11	1.387732
C8	C10	1.387985
C9	C14	1.497915
C9	C13	1.391283
C9	C12	1.391057
C10	C12	1.383475
C11	C13	1.383605
C12	H17	1.082098
C13	H18	1.082185
C14	H19	1.088907
C14	H21	1.088910
C14	H20	1.091464
C15	H22	1.086453
C15	H24	1.089363
C15	H23	1.089056
C16	H27	1.090187
C16	H25	1.090120
C16	H26	1.086063

Solvation input


CPCM Dielectric	-0.02292038Eh
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
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2235.39701962	Eh
Nuclear Repulsion	1757.04222117	Eh
Electronic Energy	-3992.43924078	Eh
One Electron Energy	-6576.96902800	Eh
Two Electron Energy	2584.52978721	Eh
Potential Energy	-4465.59389004	Eh
Kinetic Energy	2230.19687042	Eh
Virial Ratio	2.00233170
Dispersion correction	-0.014171119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.11029	-0.95212	0.15816
y	-0.84219	-0.37130	-1.21348
z	0.49692	-0.02372	0.47320
μ [Debye]			3.33496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2235.39701962	Eh
Final Single Point Energy	-2235.41119073
CPCM Dielectric	-0.02292038	Eh
Nuclear Repulsion	1757.04222117	Eh
Dispersion correction	-0.014171119	Eh

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