Phosalone_CONF30_water

Title:	Phosalone_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381283
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_CONF30_water
Cl	5.074149	-1.866757	-1.330540
S	-0.746015	0.528112	2.251170
S	-3.154763	-1.590296	1.698508
P	-2.187237	-0.131119	0.904892
O	1.064802	1.299469	-1.927599
O	-1.440087	-0.432966	-0.479989
O	-2.966675	1.220353	0.574724
O	-0.653675	2.641274	-1.364295
N	0.725423	1.657660	0.223332
C	1.807145	0.797140	0.124848
C	0.021077	1.976813	1.424441
C	2.002299	0.590230	-1.229119
C	0.262882	1.938608	-1.032221
C	2.622829	0.197789	1.059819
C	2.988965	-0.216568	-1.735149
C	3.634056	-0.630389	0.580863
C	3.802826	-0.826888	-0.783365
C	-1.109501	-1.764813	-0.927609
C	-3.774640	1.425204	-0.609536
C	0.007547	-2.400314	-0.138635
C	-4.871721	0.405458	-0.791471
H	0.710835	2.376420	2.167727
H	-0.725413	2.738561	1.218730
H	2.497084	0.348894	2.122711
H	3.121501	-0.369719	-2.797119
H	4.292224	-1.122030	1.283311
H	-2.008181	-2.382296	-0.896466
H	-0.825442	-1.637712	-1.970593
H	-4.195660	2.419024	-0.471699
H	-3.125049	1.456174	-1.483583
H	0.221923	-3.377052	-0.573475
H	0.923921	-1.813536	-0.176737
H	-0.264678	-2.557653	0.904874
H	-4.484804	-0.585470	-1.026309
H	-5.509408	0.331278	0.088034
H	-5.491795	0.722613	-1.630623

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	1.731182
S2	P4	2.079464
S2	C11	1.835932
S3	P4	1.922272
P4	O6	1.602261
P4	O7	1.594682
O5	C13	1.361351
O5	C12	1.367404
O6	C18	1.443422
O7	C19	1.448186
O8	C13	1.201703
N9	C11	1.428504
N9	C10	1.385755
N9	C13	1.367220
C10	C14	1.377945
C10	C12	1.383519
C11	H22	1.089920
C11	H23	1.086197
C12	C15	1.371313
C14	H24	1.080918
C14	C16	1.392070
C15	C17	1.393109
C15	H25	1.081111
C16	H26	1.080893
C16	C17	1.388601
C18	C20	1.508024
C18	H28	1.088421
C18	H27	1.090817
C19	C21	1.508830
C19	H29	1.088088
C19	H30	1.089443
C20	H31	1.090440
C20	H32	1.088807
C20	H33	1.089850
C21	H36	1.090530
C21	H34	1.089400
C21	H35	1.088888

Solvation input


CPCM Dielectric	-0.03336904Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.15371875	Eh
Nuclear Repulsion	2506.38439921	Eh
Electronic Energy	-4926.53811796	Eh
One Electron Energy	-8318.37258495	Eh
Two Electron Energy	3391.83446699	Eh
Potential Energy	-4834.10756178	Eh
Kinetic Energy	2413.95384304	Eh
Virial Ratio	2.00256835
Dispersion correction	-0.023967105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.97265	20.34830	1.37565
y	-0.79668	1.11193	0.31525
z	-2.46419	2.26174	-0.20245
μ [Debye]			3.62398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15371875	Eh
Final Single Point Energy	-2420.17768585
CPCM Dielectric	-0.03336904	Eh
Nuclear Repulsion	2506.38439921	Eh
Dispersion correction	-0.023967105	Eh

Report data

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