Phosalone_CONF168_water

Title:	Phosalone_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381311
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_CONF168_water
Cl	4.904369	-2.183965	0.451450
S	-1.963016	1.197594	-0.671631
S	-1.649755	0.580291	2.668524
P	-2.090266	-0.144873	0.940854
O	2.127636	1.057050	-2.416986
O	-1.216620	-1.426033	0.594777
O	-3.579537	-0.683059	0.730417
O	0.446972	2.455122	-2.973094
N	0.733440	1.666874	-0.815605
C	1.617843	0.755180	-0.252996
C	-0.475633	2.179951	-0.251645
C	2.487375	0.402282	-1.270919
C	1.023829	1.803770	-2.144670
C	1.754176	0.214440	1.007295
C	3.515623	-0.491189	-1.113737
C	2.785074	-0.699993	1.201635
C	3.639239	-1.038348	0.161162
C	-1.356223	-2.191830	-0.628037
C	-4.734981	0.129791	1.032405
C	-0.132835	-2.039107	-1.493255
C	-5.885559	-0.783640	1.360498
H	-0.382111	2.259108	0.830654
H	-0.661450	3.178831	-0.639960
H	1.089537	0.470327	1.820627
H	4.178116	-0.754893	-1.926241
H	2.915715	-1.148274	2.176522
H	-1.487079	-3.225251	-0.310736
H	-2.255021	-1.900513	-1.173019
H	-4.511495	0.789336	1.873496
H	-4.959235	0.749838	0.163507
H	0.781957	-2.255140	-0.941086
H	-0.199106	-2.748328	-2.318188
H	-0.062876	-1.041160	-1.922588
H	-5.677922	-1.385451	2.244858
H	-6.769002	-0.179519	1.565275
H	-6.121384	-1.448308	0.529533

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	1.731259
S2	P4	2.102027
S2	C11	1.831317
S3	P4	1.924774
P4	O6	1.588835
P4	O7	1.597453
O5	C12	1.368065
O5	C13	1.360197
O6	C18	1.449554
O7	C19	1.444636
O8	C13	1.201378
N9	C10	1.389202
N9	C13	1.367289
N9	C11	1.429390
C10	C14	1.378158
C10	C12	1.384482
C11	H22	1.089212
C11	H23	1.087694
C12	C15	1.371237
C14	H24	1.081079
C14	C16	1.391656
C15	C17	1.392850
C15	H25	1.081018
C16	C17	1.388044
C16	H26	1.080938
C18	H27	1.088927
C18	H28	1.090738
C18	C20	1.506189
C19	H29	1.091961
C19	H30	1.090748
C19	C21	1.505268
C20	H32	1.089909
C20	H31	1.090140
C20	H33	1.088632
C21	H34	1.089671
C21	H35	1.089664
C21	H36	1.089908

Solvation input


CPCM Dielectric	-0.03126130Eh
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	-2420.15609183	Eh
Nuclear Repulsion	2452.09500792	Eh
Electronic Energy	-4872.25109974	Eh
One Electron Energy	-8209.29803156	Eh
Two Electron Energy	3337.04693182	Eh
Potential Energy	-4834.10133716	Eh
Kinetic Energy	2413.94524534	Eh
Virial Ratio	2.00257290
Dispersion correction	-0.022081210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.09622	25.92504	-1.17118
y	-4.77775	4.15297	-0.62478
z	0.08963	0.16046	0.25010
μ [Debye]			3.43336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15609183	Eh
Final Single Point Energy	-2420.17817304
CPCM Dielectric	-0.0312613	Eh
Nuclear Repulsion	2452.09500792	Eh
Dispersion correction	-0.022081210	Eh

Report data

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