Phosalone_CONF132_octanol

Title:	Phosalone_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381429
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_CONF132_octanol
Cl	5.631143	0.071826	1.205881
S	-0.980797	-1.436883	-1.436384
S	-2.909233	-2.379800	1.005819
P	-2.101014	-0.824021	0.220174
O	1.145595	2.362603	0.166673
O	-3.045841	0.350462	-0.298567
O	-1.145943	0.075940	1.129314
O	-0.876550	2.695607	-0.767372
N	0.469781	0.891183	-1.329407
C	1.713581	0.474085	-0.890380
C	-0.414190	0.149654	-2.167376
C	2.115409	1.413893	0.043720
C	0.119112	2.037399	-0.665538
C	2.510733	-0.605783	-1.201026
C	3.309247	1.342591	0.715485
C	3.728000	-0.709923	-0.533246
C	4.108244	0.245215	0.399704
C	-4.124997	0.099053	-1.223108
C	-0.527970	-0.402443	2.341541
C	-5.453538	0.190882	-0.516564
C	0.560580	-1.419081	2.102830
H	-1.262160	0.771703	-2.442734
H	0.094461	-0.142147	-3.086970
H	2.219461	-1.354363	-1.924447
H	3.606134	2.086256	1.442303
H	4.379231	-1.546183	-0.746309
H	-4.037405	0.860605	-1.997511
H	-4.005753	-0.874906	-1.704485
H	-0.125366	0.494569	2.809069
H	-1.299724	-0.805512	2.999392
H	-6.255479	0.093441	-1.249256
H	-5.572054	-0.603017	0.220698
H	-5.573949	1.152858	-0.017765
H	0.172422	-2.348055	1.685747
H	1.341451	-1.038655	1.445284
H	1.024122	-1.658782	3.060800

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	1.731822
S2	P4	2.091571
S2	C11	1.836435
S3	P4	1.921173
P4	O7	1.596442
P4	O6	1.594114
O5	C13	1.360882
O5	C12	1.362243
O6	C18	1.443108
O7	C19	1.442302
O8	C13	1.197894
N9	C10	1.383385
N9	C13	1.370220
N9	C11	1.425995
C10	C12	1.384647
C10	C14	1.377704
C11	H23	1.090654
C11	H22	1.087115
C12	C15	1.371715
C14	C16	1.392305
C14	H24	1.080995
C15	H25	1.081408
C15	C17	1.393681
C16	H26	1.081124
C16	C17	1.388261
C18	C20	1.507534
C18	H27	1.089648
C18	H28	1.092950
C19	H30	1.091255
C19	H29	1.088716
C19	C21	1.508468
C20	H33	1.090274
C20	H32	1.089898
C20	H31	1.090615
C21	H35	1.089427
C21	H36	1.090887
C21	H34	1.089779

Solvation input


CPCM Dielectric	-0.03122727Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.16453139	Eh
Nuclear Repulsion	2488.79180652	Eh
Electronic Energy	-4908.95633791	Eh
One Electron Energy	-8283.27452760	Eh
Two Electron Energy	3374.31818969	Eh
Potential Energy	-4834.12943488	Eh
Kinetic Energy	2413.96490350	Eh
Virial Ratio	2.00256823
Dispersion correction	-0.023078021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.94100	21.86613	0.92513
y	-3.24910	2.84378	-0.40532
z	-1.41364	-0.05996	-1.47360
μ [Debye]			4.54097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16453139	Eh
Final Single Point Energy	-2420.18760941
CPCM Dielectric	-0.03122727	Eh
Nuclear Repulsion	2488.79180652	Eh
Dispersion correction	-0.023078021	Eh

Report data

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