Phosalone_CONF280_octanol

Title:	Phosalone_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381388
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_CONF280_octanol
Cl	4.686885	-0.827534	-1.838712
S	-2.306695	0.691475	1.729241
S	-3.818800	-0.678456	-0.873975
P	-2.105235	-0.322319	-0.079074
O	1.339667	2.564155	0.085169
O	-1.158228	-1.581264	0.195295
O	-1.118797	0.656214	-0.866426
O	-0.328584	3.381488	1.361324
N	0.406977	1.194601	1.541665
C	1.379184	0.467161	0.869908
C	-0.600255	0.687026	2.419114
C	1.947944	1.351891	-0.031318
C	0.379973	2.469329	1.044252
C	1.829196	-0.832157	0.959910
C	2.964332	1.008687	-0.887172
C	2.860189	-1.213636	0.106127
C	3.407041	-0.308224	-0.793613
C	-1.648985	-2.891841	0.529380
C	-0.930341	0.597743	-2.296381
C	-2.181313	-2.980068	1.938428
C	-0.170442	-0.624721	-2.749341
H	-0.328863	-0.317835	2.730309
H	-0.676221	1.304179	3.314264
H	1.410172	-1.541725	1.660058
H	3.389228	1.715145	-1.587216
H	3.235383	-2.226756	0.150098
H	-2.408488	-3.187974	-0.197155
H	-0.788671	-3.546880	0.398597
H	-1.904080	0.661813	-2.786700
H	-0.378094	1.505978	-2.531757
H	-2.414180	-4.022263	2.160119
H	-1.445537	-2.642667	2.669534
H	-3.096860	-2.403686	2.071136
H	-0.752040	-1.540399	-2.641073
H	0.065468	-0.512523	-3.808494
H	0.770531	-0.738985	-2.209781

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	1.732026
S2	P4	2.082875
S2	C11	1.840620
S3	P4	1.922240
P4	O7	1.597032
P4	O6	1.599076
O5	C12	1.361306
O5	C13	1.360090
O6	C18	1.438773
O7	C19	1.443505
O8	C13	1.197757
N9	C10	1.387665
N9	C13	1.368605
N9	C11	1.429009
C10	C12	1.385079
C10	C14	1.377983
C11	H22	1.086389
C11	H23	1.089928
C12	C15	1.372341
C14	C16	1.391912
C14	H24	1.081330
C15	C17	1.392479
C15	H25	1.081518
C16	C17	1.388650
C16	H26	1.081257
C18	C20	1.508832
C18	H28	1.089183
C18	H27	1.091967
C19	H30	1.088701
C19	H29	1.092101
C19	C21	1.508986
C20	H32	1.090744
C20	H33	1.089979
C20	H31	1.090662
C21	H36	1.090693
C21	H35	1.090893
C21	H34	1.090158

Solvation input


CPCM Dielectric	-0.03265846Eh
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	-2420.16139346	Eh
Nuclear Repulsion	2538.31552622	Eh
Electronic Energy	-4958.47691968	Eh
One Electron Energy	-8381.85941390	Eh
Two Electron Energy	3423.38249422	Eh
Potential Energy	-4834.12626120	Eh
Kinetic Energy	2413.96486774	Eh
Virial Ratio	2.00256695
Dispersion correction	-0.024786377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.10028	10.82584	1.72556
y	-15.36106	12.69117	-2.66989
z	1.75424	-0.91216	0.84208
μ [Debye]			8.35899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16139346	Eh
Final Single Point Energy	-2420.18617984
CPCM Dielectric	-0.03265846	Eh
Nuclear Repulsion	2538.31552622	Eh
Dispersion correction	-0.024786377	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License