Phosalone_CONF46_octanol

Title:	Phosalone_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381365
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_CONF46_octanol
Cl	4.825806	-2.184142	0.222895
S	-2.034465	1.853502	-0.298494
S	-1.386713	-0.200798	2.359861
P	-1.936504	-0.063735	0.517494
O	1.701882	0.939741	-2.399968
O	-1.015150	-0.802487	-0.558216
O	-3.399098	-0.595931	0.153349
O	0.096835	2.477511	-2.778200
N	0.679277	1.798298	-0.646193
C	1.604653	0.885585	-0.162327
C	-0.354586	2.468287	0.080713
C	2.231061	0.366253	-1.283787
C	0.744875	1.822721	-2.011613
C	1.972800	0.479133	1.101690
C	3.224265	-0.578167	-1.225182
C	2.978776	-0.478365	1.196901
C	3.581189	-0.991313	0.055895
C	-0.343322	-2.048972	-0.272260
C	-4.480283	-0.668590	1.104456
C	-1.297161	-3.213871	-0.165301
C	-5.095156	0.680394	1.379954
H	-0.159233	2.385745	1.147949
H	-0.377942	3.527372	-0.174178
H	1.504497	0.870335	1.993210
H	3.695610	-0.972014	-2.115126
H	3.289861	-0.820531	2.174312
H	0.342917	-2.185878	-1.106451
H	0.248169	-1.940998	0.639241
H	-5.204727	-1.340894	0.646890
H	-4.123035	-1.134975	2.024427
H	-1.940890	-3.143927	0.712577
H	-1.923148	-3.305685	-1.053208
H	-0.717055	-4.132967	-0.070723
H	-5.964171	0.546793	2.025877
H	-4.404298	1.349274	1.894563
H	-5.433491	1.163165	0.462782

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	1.731994
S2	P4	2.085960
S2	C11	1.828593
S3	P4	1.927530
P4	O7	1.598442
P4	O6	1.597435
O5	C12	1.361903
O5	C13	1.358799
O6	C18	1.444593
O7	C19	1.441820
O8	C13	1.198483
N9	C10	1.386900
N9	C13	1.367213
N9	C11	1.430437
C10	C12	1.385556
C10	C14	1.377851
C11	H23	1.089576
C11	H22	1.088103
C12	C15	1.371794
C14	H24	1.080349
C14	C16	1.392069
C15	C17	1.392567
C15	H25	1.081333
C16	H26	1.081288
C16	C17	1.388493
C18	H27	1.088826
C18	H28	1.091950
C18	C20	1.509384
C19	H30	1.091553
C19	H29	1.089118
C19	C21	1.507888
C20	H32	1.090261
C20	H33	1.090965
C20	H31	1.090848
C21	H35	1.090646
C21	H34	1.090987
C21	H36	1.090295

Solvation input


CPCM Dielectric	-0.02722794Eh
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	-2420.16228538	Eh
Nuclear Repulsion	2496.07989260	Eh
Electronic Energy	-4916.24217798	Eh
One Electron Energy	-8297.84174284	Eh
Two Electron Energy	3381.59956486	Eh
Potential Energy	-4834.14170673	Eh
Kinetic Energy	2413.97942136	Eh
Virial Ratio	2.00256127
Dispersion correction	-0.022840472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.70270	24.33048	-0.37222
y	-5.79994	5.13737	-0.66258
z	7.77394	-6.16602	1.60792
μ [Debye]			4.52051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16228538	Eh
Final Single Point Energy	-2420.18512585
CPCM Dielectric	-0.02722794	Eh
Nuclear Repulsion	2496.0798926	Eh
Dispersion correction	-0.022840472	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License