Phosalone_CONF46_gas

Title:	Phosalone_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381450
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF46_gas
Cl	4.887090	-2.135799	-0.040331
S	-2.026677	1.723997	-0.419563
S	-1.476755	-0.102906	2.427013
P	-1.954656	-0.114421	0.558822
O	1.877814	1.269824	-2.424123
O	-0.991038	-0.937649	-0.410956
O	-3.408612	-0.680756	0.204276
O	0.236989	2.805471	-2.698321
N	0.696919	1.845511	-0.648144
C	1.605977	0.888620	-0.229723
C	-0.400939	2.402628	0.072452
C	2.332509	0.555106	-1.364174
C	0.854022	2.065708	-2.000009
C	1.892299	0.307770	0.986212
C	3.347644	-0.367755	-1.356732
C	2.919522	-0.631859	1.022395
C	3.625013	-0.959450	-0.126254
C	-0.356956	-2.162493	-0.009291
C	-4.507825	-0.634619	1.124834
C	-1.318425	-3.328608	0.011177
C	-5.087603	0.753987	1.267009
H	-0.255344	2.256013	1.141889
H	-0.474236	3.470817	-0.126247
H	1.330588	0.536273	1.880782
H	3.901116	-0.619216	-2.249974
H	3.167535	-1.112527	1.957986
H	0.433866	-2.315901	-0.742380
H	0.113343	-2.025557	0.966526
H	-5.242751	-1.323407	0.710188
H	-4.187332	-1.021991	2.094574
H	-2.053542	-3.233576	0.810168
H	-1.846851	-3.426796	-0.936225
H	-0.762537	-4.250309	0.184722
H	-5.983125	0.708196	1.887293
H	-4.385992	1.434956	1.748177
H	-5.369194	1.171441	0.300658

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	C17	1.727431
S2	P4	2.083796
S2	C11	1.829110
S3	P4	1.928383
P4	O7	1.600133
P4	O6	1.595849
O5	C12	1.356857
O5	C13	1.364351
O6	C18	1.436537
O7	C19	1.434512
O8	C13	1.189798
N9	C10	1.384595
N9	C13	1.378661
N9	C11	1.426510
C10	C14	1.377630
C10	C12	1.387825
C11	H23	1.088982
C11	H22	1.089215
C12	C15	1.371943
C14	H24	1.080735
C14	C16	1.392623
C15	C17	1.393238
C15	H25	1.080484
C16	H26	1.080686
C16	C17	1.387238
C18	H28	1.091857
C18	H27	1.089198
C18	C20	1.511511
C19	H30	1.092323
C19	H29	1.089255
C19	C21	1.511484
C20	H32	1.089241
C20	H33	1.090258
C20	H31	1.089869
C21	H35	1.089724
C21	H34	1.090325
C21	H36	1.089677

Total SCF energy

	Value	Units
Total Energy	-2420.14043288	Eh
Nuclear Repulsion	2480.27336876	Eh
Electronic Energy	-4900.41380164	Eh
One Electron Energy	-8265.93838912	Eh
Two Electron Energy	3365.52458747	Eh
Potential Energy	-4834.18194811	Eh
Kinetic Energy	2414.04151523	Eh
Virial Ratio	2.00252643
Dispersion correction	-0.022253010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.36538	24.74532	-0.62006
y	-6.65332	5.96320	-0.69012
z	8.82166	-7.79814	1.02352
μ [Debye]			3.51130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14043288	Eh
Final Single Point Energy	-2420.16268589
Nuclear Repulsion	2480.27336876	Eh
Dispersion correction	-0.022253010	Eh

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