Phosalone_CONF418_water

Title:	Phosalone_CONF418_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381272
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_CONF418_water
Cl	4.566768	-2.196294	-0.250731
S	-2.297945	1.816111	-0.243222
S	-3.744001	-0.781116	1.192032
P	-2.141334	-0.180211	0.315764
O	1.876879	1.962086	1.138548
O	-0.799250	-0.142607	1.178656
O	-1.677701	-1.019060	-0.965894
O	0.249634	3.522458	1.092734
N	0.446068	1.895630	-0.542108
C	1.307161	0.818707	-0.702764
C	-0.783194	2.118775	-1.238056
C	2.199179	0.890618	0.352802
C	0.780972	2.564835	0.600287
C	1.409214	-0.179447	-1.646621
C	3.219342	-0.006504	0.544148
C	2.432252	-1.108691	-1.482523
C	3.309701	-1.016332	-0.410325
C	-0.211206	-1.346117	1.724671
C	-2.608351	-1.657444	-1.864906
C	0.402444	-1.010770	3.058055
C	-3.380024	-0.674079	-2.709255
H	-0.868137	3.161679	-1.541027
H	-0.799738	1.510335	-2.137992
H	0.732598	-0.252960	-2.486236
H	3.901228	0.066380	1.379982
H	2.540752	-1.907924	-2.202060
H	-0.972872	-2.121423	1.836715
H	0.538661	-1.704953	1.018286
H	-1.987683	-2.299595	-2.486606
H	-3.281841	-2.293095	-1.288011
H	-0.353204	-0.684659	3.772306
H	0.885986	-1.899282	3.462846
H	1.159187	-0.230904	2.971670
H	-2.715951	-0.001593	-3.252529
H	-3.965102	-1.229385	-3.442804
H	-4.074883	-0.078300	-2.118163

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	1.731473
S2	C11	1.837327
S2	P4	2.079013
S3	P4	1.922882
P4	O6	1.595991
P4	O7	1.600397
O5	C13	1.361633
O5	C12	1.367230
O6	C18	1.446501
O7	C19	1.442867
O8	C13	1.200777
N9	C10	1.388184
N9	C13	1.365673
N9	C11	1.430113
C10	C14	1.377531
C10	C12	1.383867
C11	H22	1.089337
C11	H23	1.086443
C12	C15	1.371923
C14	H24	1.080818
C14	C16	1.391772
C15	H25	1.081156
C15	C17	1.392457
C16	H26	1.080870
C16	C17	1.388544
C18	H27	1.092606
C18	H28	1.090891
C18	C20	1.505635
C19	C21	1.508447
C19	H29	1.088162
C19	H30	1.091077
C20	H33	1.090098
C20	H32	1.089551
C20	H31	1.089728
C21	H34	1.090127
C21	H36	1.089574
C21	H35	1.090310

Solvation input


CPCM Dielectric	-0.04049401Eh
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	-2420.15483116	Eh
Nuclear Repulsion	2523.53912639	Eh
Electronic Energy	-4943.69395755	Eh
One Electron Energy	-8352.10773176	Eh
Two Electron Energy	3408.41377420	Eh
Potential Energy	-4834.11257792	Eh
Kinetic Energy	2413.95774676	Eh
Virial Ratio	2.00256719
Dispersion correction	-0.024250285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.41698	13.47127	1.05428
y	-7.10173	5.30503	-1.79671
z	-6.40241	3.26646	-3.13595
μ [Debye]			9.56940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15483116	Eh
Final Single Point Energy	-2420.17908145
CPCM Dielectric	-0.04049401	Eh
Nuclear Repulsion	2523.53912639	Eh
Dispersion correction	-0.024250285	Eh

Report data

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