Phosalone_CONF248_octanol

Title:	Phosalone_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381394
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_CONF248_octanol
Cl	5.627120	-2.057957	-0.378088
S	-1.171367	0.265492	-1.782648
S	-3.394330	1.773626	0.326913
P	-2.431163	0.168457	-0.118047
O	1.985505	1.041454	1.501434
O	-1.436952	-0.414733	0.988219
O	-3.302351	-1.112493	-0.513506
O	0.163168	2.357274	1.546577
N	0.917019	1.344143	-0.402069
C	1.983448	0.502030	-0.668594
C	-0.117807	1.689855	-1.323041
C	2.637341	0.331582	0.540076
C	0.914864	1.657513	0.930905
C	2.442950	-0.108884	-1.815181
C	3.760453	-0.440968	0.687064
C	3.581873	-0.902233	-1.700310
C	4.216130	-1.058590	-0.475740
C	-1.827220	-0.468171	2.380690
C	-4.639333	-1.022136	-1.052245
C	-0.741751	-1.185561	3.138310
C	-5.668383	-1.203878	0.032827
H	-0.727052	2.492905	-0.911002
H	0.317142	2.045095	-2.256996
H	1.955446	0.010236	-2.772611
H	4.255275	-0.561893	1.640436
H	3.971305	-1.398277	-2.578222
H	-1.963549	0.548827	2.752167
H	-2.779404	-0.995866	2.473727
H	-4.776859	-0.070407	-1.568915
H	-4.704710	-1.816199	-1.795233
H	0.212438	-0.663762	3.066521
H	-1.016613	-1.230897	4.192583
H	-0.610084	-2.207589	2.783035
H	-5.535594	-2.152228	0.554021
H	-5.629683	-0.395134	0.762204
H	-6.663088	-1.204609	-0.414692

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	1.731809
S2	P4	2.089832
S2	C11	1.830311
S3	P4	1.924123
P4	O6	1.597620
P4	O7	1.598809
O5	C12	1.361256
O5	C13	1.360626
O6	C18	1.447114
O7	C19	1.444273
O8	C13	1.197399
N9	C10	1.384724
N9	C11	1.427785
N9	C13	1.369316
C10	C12	1.384742
C10	C14	1.378049
C11	H23	1.089793
C11	H22	1.088965
C12	C15	1.371065
C14	H24	1.080982
C14	C16	1.392747
C15	H25	1.080921
C15	C17	1.393274
C16	H26	1.080947
C16	C17	1.387913
C18	H27	1.091268
C18	H28	1.092599
C18	C20	1.505616
C19	C21	1.506438
C19	H30	1.089422
C19	H29	1.091627
C20	H33	1.089999
C20	H32	1.090457
C20	H31	1.089910
C21	H34	1.090249
C21	H36	1.090739
C21	H35	1.089750

Solvation input


CPCM Dielectric	-0.02857035Eh
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	-2420.16533572	Eh
Nuclear Repulsion	2424.76868709	Eh
Electronic Energy	-4844.93402280	Eh
One Electron Energy	-8155.92341608	Eh
Two Electron Energy	3310.98939327	Eh
Potential Energy	-4834.12985484	Eh
Kinetic Energy	2413.96451912	Eh
Virial Ratio	2.00256873
Dispersion correction	-0.020337118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.63779	27.52469	-0.11311
y	-4.93515	3.72907	-1.20608
z	6.23093	-7.64411	-1.41318
μ [Debye]			4.73110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16533572	Eh
Final Single Point Energy	-2420.18567284
CPCM Dielectric	-0.02857035	Eh
Nuclear Repulsion	2424.76868709	Eh
Dispersion correction	-0.020337118	Eh

Report data

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