Phosalone_CONF130_octanol

Title:	Phosalone_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381430
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_CONF130_octanol
Cl	4.759013	0.517341	2.252400
S	-2.103041	0.047111	-1.858874
S	-0.707832	-2.663183	-0.295692
P	-1.765185	-1.062953	-0.127215
O	0.932020	2.821620	-0.283265
O	-3.264954	-1.246604	0.394250
O	-1.200007	0.075620	0.839920
O	-0.773436	3.085637	-1.733523
N	0.407938	1.104126	-1.562166
C	1.460127	0.696230	-0.754712
C	-0.386151	0.300326	-2.439886
C	1.768530	1.794568	0.031596
C	0.085166	2.397978	-1.258783
C	2.174718	-0.476464	-0.636087
C	2.767208	1.794364	0.972381
C	3.196245	-0.509983	0.309099
C	3.477770	0.603001	1.090470
C	-4.011611	-2.471880	0.253254
C	-0.567883	-0.248487	2.098858
C	-4.530168	-2.671094	-1.148897
C	-0.543652	1.001110	2.940257
H	-0.488386	0.780331	-3.412941
H	0.101152	-0.660648	-2.590003
H	1.959257	-1.347600	-1.237328
H	2.984962	2.662934	1.578579
H	3.773788	-1.416089	0.430100
H	-3.391484	-3.313415	0.567097
H	-4.832319	-2.377286	0.962790
H	-1.121186	-1.041858	2.606326
H	0.441249	-0.612934	1.899477
H	-5.163632	-3.558664	-1.167321
H	-5.132630	-1.824639	-1.479402
H	-3.723658	-2.828921	-1.865776
H	-0.018234	1.815206	2.440407
H	-1.550721	1.338156	3.186994
H	-0.021506	0.791535	3.874235

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	1.731763
S2	C11	1.830138
S2	P4	2.084474
S3	P4	1.925387
P4	O7	1.597224
P4	O6	1.598424
O5	C12	1.361515
O5	C13	1.359511
O6	C18	1.441762
O7	C19	1.445528
O8	C13	1.198103
N9	C11	1.430757
N9	C10	1.387610
N9	C13	1.367580
C10	C12	1.385546
C10	C14	1.378377
C11	H23	1.087874
C11	H22	1.089813
C12	C15	1.372018
C14	C16	1.392127
C14	H24	1.080182
C15	H25	1.081345
C15	C17	1.392189
C16	H26	1.081307
C16	C17	1.388715
C18	H27	1.091438
C18	H28	1.089014
C18	C20	1.508183
C19	H29	1.092294
C19	C21	1.506663
C19	H30	1.091294
C20	H33	1.090543
C20	H32	1.090266
C20	H31	1.090595
C21	H35	1.090260
C21	H34	1.090260
C21	H36	1.090355

Solvation input


CPCM Dielectric	-0.02775822Eh
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	-2420.16285800	Eh
Nuclear Repulsion	2499.47824567	Eh
Electronic Energy	-4919.64110367	Eh
One Electron Energy	-8304.68158565	Eh
Two Electron Energy	3385.04048198	Eh
Potential Energy	-4834.13890616	Eh
Kinetic Energy	2413.97604816	Eh
Virial Ratio	2.00256291
Dispersion correction	-0.023037801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.07540	20.15451	0.07911
y	-10.71594	9.06689	-1.64905
z	2.70356	-2.47115	0.23241
μ [Debye]			4.23775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.162858	Eh
Final Single Point Energy	-2420.1858958
CPCM Dielectric	-0.02775822	Eh
Nuclear Repulsion	2499.47824567	Eh
Dispersion correction	-0.023037801	Eh

Report data

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