Phosalone_CONF226_octanol

Title:	Phosalone_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381401
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_CONF226_octanol
Cl	4.466800	-1.654433	-1.853563
S	-1.979173	1.247932	2.039819
S	-3.827289	-1.141789	0.716272
P	-2.068643	-0.369753	0.732361
O	1.096205	2.142994	-1.064668
O	-0.849093	-1.263665	1.230493
O	-1.516107	0.156208	-0.681335
O	-0.427457	3.416955	0.000085
N	0.569105	1.584774	1.000859
C	1.508280	0.661117	0.563019
C	-0.171144	1.559741	2.221758
C	1.813510	1.032963	-0.735110
C	0.322301	2.481681	-0.001582
C	2.132664	-0.418197	1.150367
C	2.709096	0.357182	-1.525559
C	3.051266	-1.122927	0.378896
C	3.322741	-0.740115	-0.928439
C	-0.664289	-2.640705	0.831112
C	-2.359665	0.827119	-1.638883
C	-0.307973	-2.803601	-0.625576
C	-1.710222	0.733262	-2.995116
H	0.258444	0.811322	2.880743
H	-0.118672	2.524527	2.726150
H	1.925243	-0.723523	2.166519
H	2.921666	0.661212	-2.541322
H	3.554828	-1.978467	0.807312
H	0.142132	-2.998625	1.468899
H	-1.564902	-3.205467	1.081850
H	-3.344794	0.356192	-1.650096
H	-2.486831	1.866941	-1.331265
H	0.543667	-2.184360	-0.909120
H	-0.031337	-3.844939	-0.796999
H	-1.144129	-2.577038	-1.286717
H	-2.343946	1.237482	-3.725354
H	-0.733367	1.215581	-3.016029
H	-1.595932	-0.303443	-3.313039

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	1.732254
S2	C11	1.843718
S2	P4	2.081912
S3	P4	1.920712
P4	O6	1.592016
P4	O7	1.606383
O5	C13	1.357862
O5	C12	1.362095
O6	C18	1.445648
O7	C19	1.441738
O8	C13	1.198698
N9	C13	1.367568
N9	C10	1.388127
N9	C11	1.428002
C10	C14	1.378315
C10	C12	1.384404
C11	H23	1.089943
C11	H22	1.085789
C12	C15	1.372430
C14	C16	1.391273
C14	H24	1.081116
C15	H25	1.081386
C15	C17	1.391824
C16	H26	1.081232
C16	C17	1.389017
C18	H28	1.092213
C18	C20	1.508455
C18	H27	1.088666
C19	H29	1.091960
C19	H30	1.091801
C19	C21	1.506636
C20	H33	1.089768
C20	H31	1.090480
C20	H32	1.091008
C21	H35	1.089640
C21	H34	1.090455
C21	H36	1.090364

Solvation input


CPCM Dielectric	-0.02899191Eh
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	-2420.16236817	Eh
Nuclear Repulsion	2544.31748891	Eh
Electronic Energy	-4964.47985708	Eh
One Electron Energy	-8393.98667991	Eh
Two Electron Energy	3429.50682283	Eh
Potential Energy	-4834.11978341	Eh
Kinetic Energy	2413.95741524	Eh
Virial Ratio	2.00257045
Dispersion correction	-0.025021929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.79546	9.80886	2.01340
y	-6.49082	5.27113	-1.21970
z	-5.35280	5.91140	0.55859
μ [Debye]			6.14962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16236817	Eh
Final Single Point Energy	-2420.1873901
CPCM Dielectric	-0.02899191	Eh
Nuclear Repulsion	2544.31748891	Eh
Dispersion correction	-0.025021929	Eh

Report data

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