Phosalone_CONF494_water

Title:	Phosalone_CONF494_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381249
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_CONF494_water
Cl	5.938864	-1.847894	-0.013618
S	-1.248332	-0.251906	-1.565421
S	-3.316195	2.163845	-0.266706
P	-2.719388	0.338052	-0.189861
O	2.074838	1.270499	1.320749
O	-2.181901	-0.021491	1.271644
O	-3.763362	-0.797291	-0.611169
O	0.127888	2.393262	1.159406
N	0.945226	1.071492	-0.564042
C	2.068576	0.267738	-0.682151
C	-0.111981	1.179182	-1.518520
C	2.765234	0.420023	0.504162
C	0.938014	1.653032	0.672514
C	2.542521	-0.552210	-1.682729
C	3.957325	-0.205118	0.764341
C	3.749842	-1.205992	-1.449543
C	4.434284	-1.026284	-0.254958
C	-1.790630	-1.358279	1.667635
C	-5.172050	-0.701267	-0.301138
C	-0.309062	-1.423741	1.934666
C	-5.458553	-0.812812	1.175605
H	-0.679426	2.093057	-1.345542
H	0.314713	1.240360	-2.518325
H	2.017185	-0.689270	-2.617795
H	4.488304	-0.068466	1.695966
H	4.154311	-1.856347	-2.212364
H	-2.360842	-1.577157	2.569683
H	-2.080581	-2.091780	0.913508
H	-5.561118	0.232888	-0.709800
H	-5.626924	-1.524350	-0.848497
H	0.006236	-0.661737	2.647113
H	-0.073421	-2.397984	2.363951
H	0.271243	-1.321044	1.018147
H	-5.043946	-1.727910	1.598482
H	-5.076769	0.040058	1.736985
H	-6.539085	-0.839874	1.319052

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	1.731199
S2	C11	1.827979
S2	P4	2.098624
S3	P4	1.922395
P4	O6	1.598174
P4	O7	1.598870
O5	C13	1.363418
O5	C12	1.366298
O6	C18	1.448069
O7	C19	1.445594
O8	C13	1.200545
N9	C13	1.366496
N9	C10	1.386321
N9	C11	1.428395
C10	C12	1.384147
C10	C14	1.377714
C11	H22	1.089533
C11	H23	1.088770
C12	C15	1.370976
C14	C16	1.392634
C14	H24	1.081255
C15	H25	1.080989
C15	C17	1.393117
C16	C17	1.388448
C16	H26	1.080950
C18	C20	1.506862
C18	H27	1.089376
C18	H28	1.091239
C19	H29	1.091341
C19	C21	1.508408
C19	H30	1.088107
C20	H32	1.090395
C20	H33	1.089636
C20	H31	1.089791
C21	H36	1.090348
C21	H34	1.090013
C21	H35	1.090089

Solvation input


CPCM Dielectric	-0.04197439Eh
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	-2420.15504368	Eh
Nuclear Repulsion	2420.48211036	Eh
Electronic Energy	-4840.63715404	Eh
One Electron Energy	-8147.04095695	Eh
Two Electron Energy	3306.40380291	Eh
Potential Energy	-4834.08961652	Eh
Kinetic Energy	2413.93457284	Eh
Virial Ratio	2.00257690
Dispersion correction	-0.021626202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.99341	26.20874	0.21533
y	-8.62143	5.88405	-2.73738
z	5.77766	-6.99360	-1.21595
μ [Debye]			7.63308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15504368	Eh
Final Single Point Energy	-2420.17666988
CPCM Dielectric	-0.04197439	Eh
Nuclear Repulsion	2420.48211036	Eh
Dispersion correction	-0.021626202	Eh

Report data

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