Phosalone_CONF115_octanol

Title:	Phosalone_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381440
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_CONF115_octanol
Cl	5.016423	-2.013716	0.642569
S	-1.968463	1.179769	-0.828599
S	-1.783521	0.541947	2.517201
P	-2.169780	-0.171962	0.771830
O	2.236545	1.080234	-2.374049
O	-1.296678	-1.458542	0.446539
O	-3.652967	-0.691194	0.488365
O	0.548002	2.428944	-3.016060
N	0.732440	1.622706	-0.855377
C	1.624985	0.755202	-0.242166
C	-0.492007	2.145720	-0.340560
C	2.561717	0.442725	-1.214562
C	1.096581	1.787793	-2.164353
C	1.718723	0.217782	1.023664
C	3.623742	-0.397774	-0.998423
C	2.784312	-0.641839	1.275681
C	3.709132	-0.936548	0.283298
C	-1.385600	-2.202672	-0.792030
C	-4.817587	0.125064	0.743020
C	-0.101274	-2.086470	-1.571448
C	-5.468222	-0.255791	2.048611
H	-0.445168	2.216632	0.745650
H	-0.652601	3.148731	-0.731467
H	0.997703	0.437273	1.799160
H	4.341057	-0.627991	-1.774042
H	2.884612	-1.083632	2.257466
H	-1.578493	-3.235428	-0.502716
H	-2.233504	-1.868907	-1.393203
H	-4.552693	1.185149	0.731959
H	-5.486856	-0.053003	-0.097658
H	0.047935	-1.078317	-1.956437
H	0.763590	-2.370804	-0.971375
H	-0.148797	-2.760466	-2.427784
H	-5.720473	-1.315941	2.075223
H	-4.828373	-0.026495	2.900017
H	-6.393607	0.310286	2.161351

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	1.731582
S2	C11	1.830619
S2	P4	2.104538
S3	P4	1.924885
P4	O6	1.588524
P4	O7	1.596809
O5	C12	1.362558
O5	C13	1.357988
O6	C18	1.447650
O7	C19	1.444807
O8	C13	1.198924
N9	C10	1.387526
N9	C13	1.368675
N9	C11	1.427533
C10	C14	1.378380
C10	C12	1.385880
C11	H23	1.088407
C11	H22	1.089530
C12	C15	1.371514
C14	H24	1.081407
C14	C16	1.392099
C15	C17	1.392974
C15	H25	1.081261
C16	C17	1.388153
C16	H26	1.081269
C18	H27	1.089723
C18	H28	1.091673
C18	C20	1.506814
C19	H29	1.092736
C19	C21	1.507629
C19	H30	1.089205
C20	H33	1.090798
C20	H32	1.090378
C20	H31	1.089428
C21	H35	1.089438
C21	H34	1.090072
C21	H36	1.090638

Solvation input


CPCM Dielectric	-0.02625177Eh
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	-2420.16433313	Eh
Nuclear Repulsion	2450.61350731	Eh
Electronic Energy	-4870.77784043	Eh
One Electron Energy	-8206.37680845	Eh
Two Electron Energy	3335.59896801	Eh
Potential Energy	-4834.11463004	Eh
Kinetic Energy	2413.95029692	Eh
Virial Ratio	2.00257422
Dispersion correction	-0.022047068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.33222	25.13812	-1.19410
y	-3.95010	3.38885	-0.56125
z	1.06739	-0.85974	0.20765
μ [Debye]			3.39499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16433313	Eh
Final Single Point Energy	-2420.18638019
CPCM Dielectric	-0.02625177	Eh
Nuclear Repulsion	2450.61350731	Eh
Dispersion correction	-0.022047068	Eh

Report data

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