Phosalone_CONF223_water

Title:	Phosalone_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381300
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_CONF223_water
Cl	4.366179	-1.782471	-1.906255
S	-1.899783	1.302916	2.077336
S	-3.775784	-1.168342	0.941851
P	-2.044337	-0.344552	0.814442
O	1.017975	2.061392	-1.220155
O	-0.767449	-1.195937	1.230745
O	-1.620884	0.175922	-0.645687
O	-0.478208	3.384512	-0.173101
N	0.597023	1.640306	0.903377
C	1.518983	0.691027	0.480206
C	-0.094665	1.667491	2.153554
C	1.761657	0.975111	-0.851168
C	0.286604	2.458279	-0.144711
C	2.174363	-0.343730	1.111720
C	2.625049	0.250616	-1.634655
C	3.056559	-1.100032	0.348095
C	3.266721	-0.804628	-0.993271
C	-0.546536	-2.556894	0.789816
C	-2.563111	0.833712	-1.518605
C	-0.243390	-2.670871	-0.683863
C	-2.019460	0.796622	-2.922888
H	0.381663	0.967850	2.833164
H	-0.044983	2.659071	2.601695
H	2.011708	-0.578966	2.154332
H	2.792310	0.486196	-2.676504
H	3.579696	-1.926458	0.808407
H	0.298069	-2.896525	1.385775
H	-1.415025	-3.160064	1.061863
H	-3.525410	0.321237	-1.465925
H	-2.707370	1.859583	-1.175019
H	-1.115832	-2.471420	-1.305584
H	0.565349	-2.005192	-0.986564
H	0.075691	-3.693461	-0.888516
H	-1.891602	-0.227857	-3.272979
H	-2.727534	1.290647	-3.588004
H	-1.066154	1.317293	-3.007089

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	1.731625
S2	C11	1.843143
S2	P4	2.080853
S3	P4	1.921659
P4	O6	1.590160
P4	O7	1.606917
O5	C13	1.359780
O5	C12	1.367194
O6	C18	1.447558
O7	C19	1.443075
O8	C13	1.201520
N9	C13	1.365258
N9	C10	1.389322
N9	C11	1.429025
C10	C14	1.378062
C10	C12	1.382806
C11	H23	1.089279
C11	H22	1.085475
C12	C15	1.372658
C14	C16	1.390462
C14	H24	1.081126
C15	H25	1.081168
C15	C17	1.391638
C16	H26	1.080990
C16	C17	1.389494
C18	H28	1.091832
C18	C20	1.508847
C18	H27	1.088060
C19	H29	1.091524
C19	H30	1.091455
C19	C21	1.506301
C20	H31	1.089712
C20	H32	1.090328
C20	H33	1.090590
C21	H36	1.089486
C21	H35	1.089866
C21	H34	1.090169

Solvation input


CPCM Dielectric	-0.03480962Eh
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	-2420.15325039	Eh
Nuclear Repulsion	2548.73724837	Eh
Electronic Energy	-4968.89049876	Eh
One Electron Energy	-8402.85199149	Eh
Two Electron Energy	3433.96149273	Eh
Potential Energy	-4834.10331627	Eh
Kinetic Energy	2413.95006588	Eh
Virial Ratio	2.00256972
Dispersion correction	-0.025271910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.20158	10.37820	2.17662
y	-5.38388	4.20574	-1.17814
z	-5.32428	5.88083	0.55655
μ [Debye]			6.44807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15325039	Eh
Final Single Point Energy	-2420.1785223
CPCM Dielectric	-0.03480962	Eh
Nuclear Repulsion	2548.73724837	Eh
Dispersion correction	-0.025271910	Eh

Report data

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