Phosalone_CONF305_octanol

Title:	Phosalone_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381382
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_CONF305_octanol
Cl	4.769215	-0.005901	2.138833
S	-2.087338	0.328775	-1.886001
S	-0.699020	-2.699429	-1.032319
P	-1.694566	-1.156487	-0.464597
O	0.986553	2.799510	0.077412
O	-3.171590	-1.543414	-0.007208
O	-1.037215	-0.280892	0.704182
O	-0.711343	3.349954	-1.300488
N	0.426725	1.344683	-1.482159
C	1.475752	0.784688	-0.769312
C	-0.394482	0.710071	-2.465150
C	1.804864	1.717597	0.200002
C	0.132010	2.571765	-0.955949
C	2.170724	-0.399490	-0.875219
C	2.807689	1.529213	1.117366
C	3.194260	-0.622677	0.041029
C	3.494508	0.321880	1.013218
C	-4.147235	-0.584635	0.464733
C	-0.287581	-0.864464	1.789500
C	-5.119424	-1.300152	1.365176
C	-1.168728	-1.592015	2.775608
H	-0.536023	1.362364	-3.326174
H	0.092139	-0.199229	-2.811744
H	1.936373	-1.140349	-1.625658
H	3.045243	2.269218	1.869321
H	3.756805	-1.544579	-0.010328
H	-3.656978	0.232284	0.997212
H	-4.664441	-0.164856	-0.400593
H	0.480581	-1.526254	1.384940
H	0.209933	-0.020063	2.264255
H	-5.882888	-0.594125	1.693422
H	-5.622278	-2.115998	0.845295
H	-4.627892	-1.699297	2.252502
H	-1.607749	-2.494812	2.349418
H	-0.563353	-1.895862	3.630698
H	-1.969035	-0.951959	3.148774

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	1.731857
S2	C11	1.829361
S2	P4	2.093003
S3	P4	1.922002
P4	O6	1.593900
P4	O7	1.601506
O5	C12	1.362056
O5	C13	1.360127
O6	C18	1.447021
O7	C19	1.442367
O8	C13	1.198136
N9	C11	1.429470
N9	C13	1.367291
N9	C10	1.386435
C10	C12	1.384992
C10	C14	1.377127
C11	H23	1.088005
C11	H22	1.089441
C12	C15	1.372116
C14	C16	1.391743
C14	H24	1.080255
C15	H25	1.081423
C15	C17	1.392918
C16	H26	1.081202
C16	C17	1.388340
C18	H27	1.091441
C18	H28	1.092019
C18	C20	1.505959
C19	H30	1.089002
C19	H29	1.091654
C19	C21	1.509357
C20	H33	1.090077
C20	H32	1.090295
C20	H31	1.090457
C21	H36	1.090603
C21	H35	1.090862
C21	H34	1.090605

Solvation input


CPCM Dielectric	-0.02895510Eh
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	-2420.16235113	Eh
Nuclear Repulsion	2493.40822943	Eh
Electronic Energy	-4913.57058056	Eh
One Electron Energy	-8292.08218968	Eh
Two Electron Energy	3378.51160912	Eh
Potential Energy	-4834.13439744	Eh
Kinetic Energy	2413.97204631	Eh
Virial Ratio	2.00256436
Dispersion correction	-0.023026217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.19949	23.16470	-0.03479
y	-8.41969	8.05073	-0.36896
z	9.26076	-8.59906	0.66170
μ [Debye]			1.92773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16235113	Eh
Final Single Point Energy	-2420.18537735
CPCM Dielectric	-0.0289551	Eh
Nuclear Repulsion	2493.40822943	Eh
Dispersion correction	-0.023026217	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License