Phosalone_CONF91_water

Title:	Phosalone_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381236
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_CONF91_water
Cl	5.365191	1.225524	-2.436066
S	-0.609605	-1.909671	0.436705
S	-3.299840	-0.453488	1.963356
P	-2.348458	-0.757939	0.318586
O	1.392007	2.229395	0.669502
O	-3.133581	-1.544384	-0.831957
O	-1.810735	0.532915	-0.454560
O	-0.319224	1.852624	2.081498
N	1.007036	0.136252	1.251350
C	2.072235	0.118442	0.363178
C	0.312172	-1.014950	1.737566
C	2.299666	1.440065	0.021509
C	0.579121	1.425019	1.409224
C	2.855489	-0.891664	-0.152120
C	3.294455	1.839582	-0.833218
C	3.874712	-0.521591	-1.025723
C	4.081402	0.812602	-1.349902
C	-4.212620	-2.465860	-0.565883
C	-2.627097	1.721571	-0.581612
C	-3.715022	-3.796364	-0.061667
C	-1.871055	2.711146	-1.427853
H	1.025829	-1.735924	2.133460
H	-0.358495	-0.729961	2.546301
H	2.703631	-1.931140	0.102669
H	3.454943	2.877959	-1.086138
H	4.510016	-1.286197	-1.449939
H	-4.909495	-2.011284	0.139386
H	-4.722593	-2.574867	-1.521402
H	-3.580593	1.459969	-1.044745
H	-2.828406	2.123855	0.412244
H	-2.997185	-4.243231	-0.749067
H	-3.254044	-3.713742	0.922829
H	-4.561050	-4.478351	0.027004
H	-2.466746	3.618239	-1.528844
H	-0.920339	2.986190	-0.971505
H	-1.681064	2.322988	-2.428185

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	1.731580
S2	C11	1.828234
S2	P4	2.089031
S3	P4	1.924341
P4	O6	1.599582
P4	O7	1.597875
O5	C12	1.366302
O5	C13	1.361981
O6	C18	1.443689
O7	C19	1.447582
O8	C13	1.200759
N9	C13	1.367098
N9	C10	1.387017
N9	C11	1.429863
C10	C14	1.378163
C10	C12	1.383889
C11	H22	1.088964
C11	H23	1.088607
C12	C15	1.371050
C14	C16	1.392462
C14	H24	1.080967
C15	C17	1.393175
C15	H25	1.080718
C16	H26	1.080830
C16	C17	1.388483
C18	C20	1.507342
C18	H28	1.088564
C18	H27	1.090724
C19	H30	1.090920
C19	C21	1.505650
C19	H29	1.091825
C20	H32	1.090211
C20	H33	1.090290
C20	H31	1.089724
C21	H35	1.089846
C21	H36	1.089691
C21	H34	1.089892

Solvation input


CPCM Dielectric	-0.03480499Eh
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	-2420.15611737	Eh
Nuclear Repulsion	2427.34996713	Eh
Electronic Energy	-4847.50608451	Eh
One Electron Energy	-8161.25569508	Eh
Two Electron Energy	3313.74961058	Eh
Potential Energy	-4834.10597560	Eh
Kinetic Energy	2413.94985823	Eh
Virial Ratio	2.00257100
Dispersion correction	-0.020296442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.57801	25.04167	0.46366
y	-7.85870	6.09891	-1.75978
z	-1.50728	0.45340	-1.05388
μ [Debye]			5.34532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15611737	Eh
Final Single Point Energy	-2420.17641382
CPCM Dielectric	-0.03480499	Eh
Nuclear Repulsion	2427.34996713	Eh
Dispersion correction	-0.020296442	Eh

Report data

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