Phosalone_CONF51_octanol

Title:	Phosalone_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381352
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_CONF51_octanol
Cl	5.212816	-1.812234	-0.634196
S	-1.211587	0.267147	1.952143
S	-3.372043	-1.858910	0.703057
P	-2.199829	-0.409231	0.236038
O	1.357744	1.405762	-1.725231
O	-1.047368	-0.683419	-0.837904
O	-2.833890	0.877843	-0.460341
O	-0.442254	2.716487	-1.399464
N	0.586279	1.564299	0.333997
C	1.678986	0.716111	0.379052
C	-0.346190	1.786865	1.390921
C	2.138451	0.629472	-0.924226
C	0.388940	1.974165	-0.959347
C	2.307862	0.036729	1.399549
C	3.216861	-0.133062	-1.293712
C	3.410372	-0.743143	1.059266
C	3.843351	-0.822307	-0.257375
C	-0.633413	-2.009112	-1.229240
C	-4.169666	1.347689	-0.191588
C	0.204155	-2.701354	-0.183973
C	-4.319153	1.993952	1.163582
H	0.166478	2.150705	2.282073
H	-1.064871	2.543421	1.086033
H	1.972949	0.089343	2.425904
H	3.555907	-0.191441	-2.318849
H	3.927847	-1.294012	1.832320
H	-1.515851	-2.600886	-1.478952
H	-0.064223	-1.856841	-2.144917
H	-4.366561	2.066489	-0.985234
H	-4.869879	0.518220	-0.309009
H	-0.358595	-2.898190	0.728839
H	0.531382	-3.663016	-0.581621
H	1.094327	-2.127606	0.071189
H	-5.318873	2.424635	1.232374
H	-4.214757	1.278305	1.978713
H	-3.600708	2.801190	1.309212

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	1.731295
S2	P4	2.092636
S2	C11	1.836689
S3	P4	1.921916
P4	O6	1.598967
P4	O7	1.594847
O5	C12	1.361521
O5	C13	1.359500
O6	C18	1.442901
O7	C19	1.441278
O8	C13	1.198177
N9	C10	1.384002
N9	C13	1.371011
N9	C11	1.426928
C10	C14	1.377846
C10	C12	1.384611
C11	H23	1.087123
C11	H22	1.090578
C12	C15	1.371476
C14	H24	1.080898
C14	C16	1.392667
C15	C17	1.393393
C15	H25	1.081326
C16	H26	1.081133
C16	C17	1.388266
C18	H28	1.088866
C18	H27	1.091444
C18	C20	1.507747
C19	C21	1.508803
C19	H29	1.088722
C19	H30	1.091835
C20	H33	1.089358
C20	H32	1.090869
C20	H31	1.090256
C21	H35	1.089719
C21	H36	1.090415
C21	H34	1.090715

Solvation input


CPCM Dielectric	-0.02947343Eh
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	-2420.16218572	Eh
Nuclear Repulsion	2510.68128400	Eh
Electronic Energy	-4930.84346972	Eh
One Electron Energy	-8327.16346515	Eh
Two Electron Energy	3396.31999543	Eh
Potential Energy	-4834.13022410	Eh
Kinetic Energy	2413.96803838	Eh
Virial Ratio	2.00256596
Dispersion correction	-0.023792302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.48031	19.24625	0.76594
y	2.61648	-2.19033	0.42615
z	4.88341	-3.63948	1.24393
μ [Debye]			3.86790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16218572	Eh
Final Single Point Energy	-2420.18597802
CPCM Dielectric	-0.02947343	Eh
Nuclear Repulsion	2510.681284	Eh
Dispersion correction	-0.023792302	Eh

Report data

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