Phosalone_CONF136_octanol

Title:	Phosalone_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381428
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_CONF136_octanol
Cl	5.566582	0.146945	1.290108
S	-0.963153	-1.468363	-1.430975
S	-2.888541	-2.372457	1.041017
P	-2.083201	-0.834958	0.217624
O	1.090982	2.385864	0.106237
O	-3.030815	0.327706	-0.321936
O	-1.128614	0.083665	1.107512
O	-0.912330	2.685842	-0.876058
N	0.456687	0.878549	-1.372095
C	1.694347	0.480011	-0.899038
C	-0.409547	0.104865	-2.200032
C	2.069340	1.441713	0.024027
C	0.084549	2.035492	-0.739390
C	2.505097	-0.600350	-1.170330
C	3.248275	1.392633	0.723427
C	3.708479	-0.681659	-0.474676
C	4.061173	0.294392	0.447416
C	-4.110852	0.050482	-1.238424
C	-0.521141	-0.366124	2.336994
C	-5.436996	0.127512	-0.526136
C	0.578963	-1.375635	2.126910
H	-1.262576	0.708696	-2.499609
H	0.111894	-0.205072	-3.106333
H	2.234103	-1.365038	-1.884808
H	3.523905	2.152592	1.441791
H	4.370041	-1.517139	-0.656837
H	-4.038593	0.806007	-2.020323
H	-3.977399	-0.925738	-1.711771
H	-0.132446	0.542705	2.793444
H	-1.296782	-0.764569	2.993247
H	-6.240552	-0.011604	-1.250139
H	-5.529842	-0.648686	0.233252
H	-5.579290	1.099184	-0.052581
H	1.031010	-1.601707	3.093688
H	0.204403	-2.311907	1.713433
H	1.365413	-0.995259	1.475873

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	1.731510
S2	P4	2.091313
S2	C11	1.836566
S3	P4	1.921055
P4	O7	1.595934
P4	O6	1.594015
O5	C13	1.360424
O5	C12	1.362117
O6	C18	1.443358
O7	C19	1.443246
O8	C13	1.198082
N9	C13	1.370153
N9	C10	1.383625
N9	C11	1.426334
C10	C12	1.384752
C10	C14	1.377714
C11	H22	1.087206
C11	H23	1.090570
C12	C15	1.371662
C14	C16	1.392363
C14	H24	1.081048
C15	C17	1.393958
C15	H25	1.081460
C16	H26	1.081145
C16	C17	1.388280
C18	H28	1.093102
C18	C20	1.507297
C18	H27	1.089681
C19	H30	1.091350
C19	H29	1.088761
C19	C21	1.507805
C20	H33	1.090252
C20	H31	1.090521
C20	H32	1.089850
C21	H36	1.089513
C21	H34	1.090924
C21	H35	1.089892

Solvation input


CPCM Dielectric	-0.03106180Eh
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	-2420.16438245	Eh
Nuclear Repulsion	2492.54526751	Eh
Electronic Energy	-4912.70964997	Eh
One Electron Energy	-8290.78824073	Eh
Two Electron Energy	3378.07859076	Eh
Potential Energy	-4834.13233736	Eh
Kinetic Energy	2413.96795490	Eh
Virial Ratio	2.00256691
Dispersion correction	-0.023180704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.68285	21.62302	0.94017
y	-3.53048	3.08437	-0.44610
z	-1.47463	0.03038	-1.44426
μ [Debye]			4.52470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16438245	Eh
Final Single Point Energy	-2420.18756316
CPCM Dielectric	-0.0310618	Eh
Nuclear Repulsion	2492.54526751	Eh
Dispersion correction	-0.023180704	Eh

Report data

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