Phosalone_CONF3_gas

Title:	Phosalone_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381461
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_CONF3_gas
Cl	4.922153	-1.867309	-1.413469
S	-0.781366	0.351667	2.370321
S	-3.237261	-1.692005	1.419938
P	-2.124248	-0.231794	0.880005
O	1.063469	1.505325	-1.731238
O	-1.223293	-0.476148	-0.431640
O	-2.809688	1.172287	0.567381
O	-0.619141	2.850206	-1.054890
N	0.687254	1.647515	0.441122
C	1.735541	0.764034	0.271934
C	-0.035057	1.869173	1.649274
C	1.947731	0.696430	-1.096538
C	0.256923	2.087202	-0.796340
C	2.509027	0.031163	1.144977
C	2.914751	-0.094681	-1.663147
C	3.501036	-0.779039	0.597655
C	3.691230	-0.838297	-0.775367
C	-0.948753	-1.787207	-0.948013
C	-4.018643	1.284173	-0.200162
C	0.071656	-2.543909	-0.130776
C	-3.816725	1.008635	-1.672515
H	0.628966	2.239418	2.432107
H	-0.803102	2.616240	1.467191
H	2.350259	0.053603	2.213452
H	3.066385	-0.141628	-2.731955
H	4.123971	-1.375048	1.248952
H	-1.882047	-2.350590	-1.012051
H	-0.586655	-1.613349	-1.960792
H	-4.772427	0.618252	0.227260
H	-4.345277	2.310632	-0.042387
H	0.267743	-3.504769	-0.607608
H	1.016333	-2.008003	-0.060795
H	-0.292746	-2.744066	0.876449
H	-3.606803	-0.042392	-1.867886
H	-4.731516	1.262867	-2.208779
H	-3.004755	1.609831	-2.077904

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	1.726618
S2	C11	1.838399
S2	P4	2.089211
S3	P4	1.913777
P4	O6	1.609920
P4	O7	1.593426
O5	C13	1.364966
O5	C12	1.356125
O6	C18	1.435580
O7	C19	1.436389
O8	C13	1.190173
N9	C11	1.424955
N9	C10	1.381329
N9	C13	1.381963
C10	C12	1.386474
C10	C14	1.377528
C11	H22	1.091254
C11	H23	1.086810
C12	C15	1.371871
C14	H24	1.080440
C14	C16	1.392864
C15	C17	1.394288
C15	H25	1.080531
C16	H26	1.080492
C16	C17	1.387399
C18	H28	1.089524
C18	H27	1.092034
C18	C20	1.510533
C19	H29	1.092854
C19	H30	1.088669
C19	C21	1.511461
C20	H32	1.088351
C20	H31	1.090445
C20	H33	1.089658
C21	H36	1.088610
C21	H35	1.090438
C21	H34	1.089447

Total SCF energy

	Value	Units
Total Energy	-2420.13866394	Eh
Nuclear Repulsion	2525.24254741	Eh
Electronic Energy	-4945.38121135	Eh
One Electron Energy	-8356.01715998	Eh
Two Electron Energy	3410.63594862	Eh
Potential Energy	-4834.16691838	Eh
Kinetic Energy	2414.02825444	Eh
Virial Ratio	2.00253121
Dispersion correction	-0.024361426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.86104	17.43063	0.56959
y	-0.19921	0.35070	0.15148
z	-3.36416	3.40039	0.03623
μ [Debye]			1.50094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.13866394	Eh
Final Single Point Energy	-2420.16302537
Nuclear Repulsion	2525.24254741	Eh
Dispersion correction	-0.024361426	Eh

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