Phosalone_CONF91_octanol

Title:	Phosalone_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381340
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_octanol
Cl	5.387993	1.241390	-2.418305
S	-0.612168	-1.922165	0.461575
S	-3.311121	-0.465175	1.968787
P	-2.350642	-0.769791	0.329989
O	1.410591	2.238366	0.678969
O	-3.127115	-1.557599	-0.826496
O	-1.802939	0.519435	-0.438134
O	-0.296025	1.866763	2.096281
N	0.997315	0.144637	1.227716
C	2.067909	0.125956	0.349051
C	0.315968	-1.000279	1.741038
C	2.309203	1.450970	0.026306
C	0.590858	1.438905	1.413643
C	2.845435	-0.883347	-0.176575
C	3.312423	1.851436	-0.818140
C	3.873944	-0.510755	-1.038545
C	4.094163	0.825113	-1.344449
C	-4.218126	-2.465679	-0.571015
C	-2.618354	1.706940	-0.571714
C	-3.741850	-3.803634	-0.065226
C	-1.870319	2.687392	-1.435727
H	1.034822	-1.710899	2.147677
H	-0.353961	-0.702631	2.546483
H	2.683749	-1.925719	0.060774
H	3.483574	2.892073	-1.055984
H	4.505053	-1.275838	-1.468843
H	-4.917518	-2.005167	0.128865
H	-4.721829	-2.567409	-1.531264
H	-3.576926	1.442870	-1.024146
H	-2.811909	2.121691	0.418772
H	-3.024576	-4.260071	-0.747820
H	-3.288076	-3.730399	0.923740
H	-4.597281	-4.475563	0.015988
H	-2.468454	3.592758	-1.543393
H	-0.916535	2.971061	-0.990451
H	-1.686583	2.288153	-2.433310

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	1.732181
S2	C11	1.829846
S2	P4	2.089874
S3	P4	1.923790
P4	O6	1.600315
P4	O7	1.597528
O5	C12	1.361420
O5	C13	1.360458
O6	C18	1.442285
O7	C19	1.446690
O8	C13	1.198173
N9	C13	1.369272
N9	C10	1.385126
N9	C11	1.427784
C10	C14	1.378231
C10	C12	1.384937
C11	H22	1.089535
C11	H23	1.089101
C12	C15	1.371099
C14	C16	1.392712
C14	H24	1.081211
C15	C17	1.393362
C15	H25	1.081105
C16	H26	1.081114
C16	C17	1.388026
C18	C20	1.507576
C18	H28	1.089102
C18	H27	1.091354
C19	H30	1.091121
C19	C21	1.505776
C19	H29	1.092377
C20	H32	1.090563
C20	H33	1.090801
C20	H31	1.090299
C21	H35	1.090157
C21	H36	1.090102
C21	H34	1.090433

Solvation input


CPCM Dielectric	-0.02876824Eh
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	-2420.16580811	Eh
Nuclear Repulsion	2425.36816481	Eh
Electronic Energy	-4845.53397292	Eh
One Electron Energy	-8157.13172748	Eh
Two Electron Energy	3311.59775457	Eh
Potential Energy	-4834.12148304	Eh
Kinetic Energy	2413.95567493	Eh
Virial Ratio	2.00257260
Dispersion correction	-0.020274102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.71060	25.06621	0.35561
y	-7.89619	6.28055	-1.61564
z	-1.65967	0.64835	-1.01132
μ [Debye]			4.92841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16580811	Eh
Final Single Point Energy	-2420.18608221
CPCM Dielectric	-0.02876824	Eh
Nuclear Repulsion	2425.36816481	Eh
Dispersion correction	-0.020274102	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License