Phosalone_CONF450_octanol

Title:	Phosalone_CONF450_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381368
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_CONF450_octanol
Cl	4.585748	-1.377234	-1.646343
S	-2.185500	1.207948	1.782165
S	-3.895170	-0.712898	-0.272617
P	-2.119714	-0.159975	0.215338
O	1.304017	2.447336	-0.629233
O	-1.080518	-1.292919	0.646992
O	-1.272781	0.631544	-0.881920
O	-0.273090	3.629698	0.466076
N	0.497948	1.587293	1.234999
C	1.437155	0.689719	0.751065
C	-0.427470	1.366101	2.300384
C	1.925150	1.255267	-0.414750
C	0.418817	2.655834	0.383332
C	1.920335	-0.516747	1.208456
C	2.891448	0.664225	-1.190176
C	2.901346	-1.142826	0.445928
C	3.366172	-0.559974	-0.725996
C	-1.461572	-2.476409	1.375488
C	-1.282121	0.264317	-2.279678
C	-1.371223	-3.684782	0.477391
C	-0.555313	-1.027850	-2.561658
H	-0.125181	0.480008	2.851236
H	-0.429605	2.206287	2.994830
H	1.564182	-0.972929	2.121865
H	3.256883	1.120042	-2.100260
H	3.302985	-2.090983	0.775955
H	-0.770379	-2.554433	2.214508
H	-2.469245	-2.370163	1.783102
H	-2.316034	0.217913	-2.628077
H	-0.797878	1.100301	-2.781071
H	-0.372391	-3.795203	0.053897
H	-1.588153	-4.582305	1.058053
H	-2.094138	-3.631298	-0.337109
H	0.450878	-1.027634	-2.140880
H	-1.093634	-1.898205	-2.186336
H	-0.463637	-1.144620	-3.642460

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	1.732720
S2	C11	1.839628
S2	P4	2.080982
S3	P4	1.922516
P4	O7	1.596174
P4	O6	1.596814
O5	C13	1.361006
O5	C12	1.361190
O6	C18	1.441026
O7	C19	1.445223
O8	C13	1.197494
N9	C11	1.428415
N9	C13	1.368714
N9	C10	1.386341
C10	C12	1.384597
C10	C14	1.377763
C11	H22	1.086268
C11	H23	1.090033
C12	C15	1.372716
C14	C16	1.391333
C14	H24	1.081325
C15	H25	1.081464
C15	C17	1.392655
C16	H26	1.081311
C16	C17	1.388951
C18	H27	1.089858
C18	H28	1.092173
C18	C20	1.508279
C19	C21	1.509125
C19	H29	1.092022
C19	H30	1.088465
C20	H33	1.090356
C20	H32	1.090768
C20	H31	1.090507
C21	H35	1.090034
C21	H36	1.090950
C21	H34	1.090630

Solvation input


CPCM Dielectric	-0.03326993Eh
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	-2420.16132365	Eh
Nuclear Repulsion	2537.10659302	Eh
Electronic Energy	-4957.26791667	Eh
One Electron Energy	-8379.56036236	Eh
Two Electron Energy	3422.29244569	Eh
Potential Energy	-4834.13081119	Eh
Kinetic Energy	2413.96948754	Eh
Virial Ratio	2.00256500
Dispersion correction	-0.024464251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83799	9.66751	1.82952
y	-16.40448	14.07318	-2.33130
z	0.04026	1.22501	1.26528
μ [Debye]			8.19036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16132365	Eh
Final Single Point Energy	-2420.1857879
CPCM Dielectric	-0.03326993	Eh
Nuclear Repulsion	2537.10659302	Eh
Dispersion correction	-0.024464251	Eh

Report data

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