Phosalone_CONF44_gas

Title:	Phosalone_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381452
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_CONF44_gas
Cl	4.806888	-2.225997	0.082865
S	-2.026136	1.799657	-0.351201
S	-1.568343	-0.228598	2.366191
P	-1.973986	-0.105330	0.485918
O	1.866424	1.232425	-2.309798
O	-0.961238	-0.845767	-0.501829
O	-3.406264	-0.652860	0.028756
O	0.260278	2.803385	-2.587655
N	0.702694	1.842609	-0.533840
C	1.593733	0.870487	-0.112473
C	-0.389242	2.415026	0.184941
C	2.309295	0.514831	-1.247246
C	0.862113	2.053924	-1.886973
C	1.869543	0.288288	1.105153
C	3.303729	-0.430265	-1.237767
C	2.876801	-0.673038	1.143801
C	3.571580	-1.021807	-0.004991
C	-0.322512	-2.083681	-0.145354
C	-4.528995	-0.728881	0.918626
C	-1.276190	-3.256196	-0.161661
C	-5.148438	0.624305	1.181227
H	-0.263956	2.232478	1.251203
H	-0.428207	3.490431	0.017479
H	1.313500	0.530920	1.999477
H	3.848973	-0.698753	-2.131168
H	3.116171	-1.155378	2.080775
H	0.468579	-2.206228	-0.883948
H	0.147494	-1.979506	0.834335
H	-5.233742	-1.391543	0.417902
H	-4.222113	-1.202185	1.854097
H	-2.008366	-3.191976	0.643346
H	-1.806491	-3.329381	-1.110105
H	-0.712859	-4.178370	-0.017015
H	-4.471682	1.273334	1.736774
H	-5.426650	1.123817	0.253755
H	-6.050979	0.498333	1.779699

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	1.727362
S2	P4	2.081457
S2	C11	1.829084
S3	P4	1.927477
P4	O7	1.600065
P4	O6	1.596731
O5	C12	1.356500
O5	C13	1.364655
O6	C18	1.437872
O7	C19	1.434633
O8	C13	1.189476
N9	C10	1.384385
N9	C13	1.378781
N9	C11	1.427106
C10	C14	1.377549
C10	C12	1.387887
C11	H23	1.089063
C11	H22	1.089006
C12	C15	1.371931
C14	H24	1.080680
C14	C16	1.392914
C15	C17	1.393342
C15	H25	1.080529
C16	H26	1.080680
C16	C17	1.387112
C18	H27	1.089203
C18	H28	1.091581
C18	C20	1.511476
C19	H30	1.092382
C19	H29	1.089272
C19	C21	1.511218
C20	H32	1.089092
C20	H33	1.090261
C20	H31	1.090065
C21	H34	1.089894
C21	H36	1.090238
C21	H35	1.089550

Total SCF energy

	Value	Units
Total Energy	-2420.13961106	Eh
Nuclear Repulsion	2491.12564235	Eh
Electronic Energy	-4911.26525341	Eh
One Electron Energy	-8287.66407128	Eh
Two Electron Energy	3376.39881787	Eh
Potential Energy	-4834.18812227	Eh
Kinetic Energy	2414.04851122	Eh
Virial Ratio	2.00252319
Dispersion correction	-0.022655921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.09146	24.50582	-0.58564
y	-6.70168	6.02715	-0.67453
z	7.66750	-6.68412	0.98339
μ [Debye]			3.37688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.13961106	Eh
Final Single Point Energy	-2420.16226698
Nuclear Repulsion	2491.12564235	Eh
Dispersion correction	-0.022655921	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License