Phosmet_CONF22_octanol

Title:	Phosmet_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381207
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF22_octanol
S	-1.686290	0.092078	1.868547
S	-3.679239	1.356384	-0.414510
P	-2.207402	0.153122	-0.139734
O	0.657716	-2.321539	-0.530650
O	1.527544	0.956564	2.511111
O	-2.405849	-1.389136	-0.496042
O	-0.876263	0.482927	-0.976244
N	0.823414	-0.787105	1.186687
C	2.328271	-0.570504	-0.524085
C	2.601355	0.424532	0.400345
C	1.184215	-1.363212	-0.029211
C	1.635986	0.293705	1.512914
C	-0.334022	-1.151761	1.936192
C	3.049402	-0.694826	-1.691361
C	3.607460	1.344212	0.196359
C	4.067526	0.230521	-1.909715
C	4.340923	1.232222	-0.982920
C	-2.559948	-1.798583	-1.863851
C	-0.390453	1.820324	-1.094565
H	-0.697568	-2.118836	1.599058
H	-0.097483	-1.232428	2.996941
H	2.832129	-1.472009	-2.412195
H	3.818919	2.124334	0.915792
H	4.654417	0.172987	-2.816810
H	5.135709	1.937781	-1.185321
H	-3.245954	-1.143257	-2.402870
H	-2.975734	-2.802492	-1.844405
H	-1.598666	-1.817122	-2.374753
H	-0.039663	2.201560	-0.134131
H	-1.163077	2.486063	-1.480878
H	0.440318	1.792693	-1.795615

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.075687
S1	C13	1.838570
S2	P3	1.920845
P3	O7	1.606378
P3	O6	1.595273
O4	C11	1.202927
O5	C12	1.203137
O6	C18	1.436069
O7	C19	1.427810
N8	C11	1.393013
N8	C12	1.390988
N8	C13	1.426320
C9	C11	1.477210
C9	C14	1.377686
C9	C10	1.385367
C10	C12	1.478805
C10	C15	1.378285
C13	H21	1.089792
C13	H20	1.086765
C14	C16	1.393026
C14	H22	1.082046
C15	C17	1.393273
C15	H23	1.082076
C16	C17	1.391797
C16	H24	1.081930
C17	H25	1.081880
C18	H26	1.091145
C18	H28	1.088773
C18	H27	1.086779
C19	H31	1.087389
C19	H30	1.090593
C19	H29	1.091251

Solvation input


CPCM Dielectric	-0.03016181Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1920.02659178	Eh
Nuclear Repulsion	2005.47680030	Eh
Electronic Energy	-3925.50339208	Eh
One Electron Energy	-6629.99436284	Eh
Two Electron Energy	2704.49097076	Eh
Potential Energy	-3834.73991049	Eh
Kinetic Energy	1914.71331872	Eh
Virial Ratio	2.00277497
Dispersion correction	-0.018762494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.89631	-5.91293	2.98338
y	-0.13285	-0.20216	-0.33500
z	-10.40336	8.79188	-1.61148
μ [Debye]			8.66066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.02659178	Eh
Final Single Point Energy	-1920.04535427
CPCM Dielectric	-0.03016181	Eh
Nuclear Repulsion	2005.4768003	Eh
Dispersion correction	-0.018762494	Eh

Report data

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