Phosalone_CONF45_gas

Title:	Phosalone_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381451
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_CONF45_gas
Cl	4.857688	-2.173271	0.002986
S	-2.029360	1.766447	-0.391674
S	-1.498527	-0.133884	2.407249
P	-1.962427	-0.096622	0.536567
O	1.852027	1.220432	-2.400871
O	-0.986725	-0.889454	-0.447028
O	-3.412021	-0.655988	0.150978
O	0.225814	2.770374	-2.681070
N	0.695211	1.834685	-0.621973
C	1.600608	0.876865	-0.197807
C	-0.390786	2.412973	0.100814
C	2.311743	0.518767	-1.334749
C	0.841436	2.034264	-1.978040
C	1.894640	0.311740	1.023592
C	3.318794	-0.412878	-1.323806
C	2.914498	-0.636082	1.063453
C	3.604739	-0.987636	-0.087311
C	-0.339223	-2.113673	-0.063138
C	-4.512083	-0.661406	1.071745
C	-1.290701	-3.287679	-0.035817
C	-5.110216	0.713042	1.264847
H	-0.246175	2.259739	1.169360
H	-0.443877	3.483057	-0.094134
H	1.343777	0.557459	1.920361
H	3.860583	-0.682674	-2.219052
H	3.168170	-1.104834	2.003517
H	0.442784	-2.255807	-0.807860
H	0.143199	-1.980462	0.907110
H	-5.237076	-1.344549	0.631159
H	-4.186733	-1.080081	2.026769
H	-0.724652	-4.204834	0.129298
H	-2.016211	-3.200885	0.773069
H	-1.829605	-3.388399	-0.976939
H	-6.001188	0.633672	1.887956
H	-4.415099	1.386361	1.765908
H	-5.402797	1.159403	0.315000

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	1.727358
S2	P4	2.082580
S2	C11	1.829061
S3	P4	1.927704
P4	O7	1.600903
P4	O6	1.596257
O5	C12	1.356572
O5	C13	1.364699
O6	C18	1.437130
O7	C19	1.434565
O8	C13	1.189580
N9	C10	1.384586
N9	C13	1.378452
N9	C11	1.426964
C10	C14	1.377547
C10	C12	1.388015
C11	H23	1.088992
C11	H22	1.089121
C12	C15	1.371945
C14	H24	1.080751
C14	C16	1.392862
C15	C17	1.393209
C15	H25	1.080644
C16	H26	1.080647
C16	C17	1.387184
C18	H27	1.089196
C18	H28	1.091722
C18	C20	1.511406
C19	H30	1.092343
C19	H29	1.089227
C19	C21	1.511343
C20	H33	1.089161
C20	H31	1.090343
C20	H32	1.090043
C21	H35	1.089774
C21	H34	1.090136
C21	H36	1.089519

Total SCF energy

	Value	Units
Total Energy	-2420.14003339	Eh
Nuclear Repulsion	2485.43460262	Eh
Electronic Energy	-4905.57463600	Eh
One Electron Energy	-8276.27168655	Eh
Two Electron Energy	3370.69705054	Eh
Potential Energy	-4834.18385765	Eh
Kinetic Energy	2414.04382426	Eh
Virial Ratio	2.00252531
Dispersion correction	-0.022446883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.14600	24.55712	-0.58888
y	-6.55898	5.89185	-0.66713
z	8.54129	-7.52099	1.02029
μ [Debye]			3.44114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14003339	Eh
Final Single Point Energy	-2420.16248027
Nuclear Repulsion	2485.43460262	Eh
Dispersion correction	-0.022446883	Eh

Report data

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