Phosalone_CONF97_octanol

Title:	Phosalone_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381337
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_CONF97_octanol
Cl	5.280664	0.940322	1.472290
S	-0.786053	-1.852534	-1.257717
S	-2.577701	-2.447628	1.432979
P	-1.929847	-1.049091	0.285539
O	0.727068	2.407996	-0.397657
O	-3.028283	-0.079319	-0.357974
O	-0.910706	0.013809	0.902421
O	-1.217678	2.295954	-1.522589
N	0.374312	0.609648	-1.624095
C	1.596194	0.434568	-0.995799
C	-0.373186	-0.396634	-2.303209
C	1.794831	1.577689	-0.240479
C	-0.166369	1.804395	-1.223089
C	2.530021	-0.578547	-1.003924
C	2.907296	1.787833	0.532876
C	3.671555	-0.398636	-0.226621
C	3.846770	0.759273	0.518859
C	-4.354044	-0.516275	-0.714981
C	-1.197844	0.704750	2.141783
C	-4.374759	-1.420448	-1.922369
C	-0.111134	0.397818	3.137924
H	-1.276915	0.042819	-2.718077
H	0.206659	-0.814030	-3.127119
H	2.400055	-1.482569	-1.582201
H	3.041090	2.688046	1.116465
H	4.424568	-1.174253	-0.206778
H	-4.814952	-1.002805	0.146717
H	-4.900097	0.404939	-0.912396
H	-1.240722	1.767692	1.905490
H	-2.175400	0.410940	2.530484
H	-3.906359	-2.384719	-1.725459
H	-5.413501	-1.610802	-2.195815
H	-3.884737	-0.961074	-2.781409
H	-0.291315	0.960228	4.054697
H	-0.093503	-0.662176	3.392083
H	0.871396	0.681942	2.758747

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	1.731433
S2	C11	1.839336
S2	P4	2.082168
S3	P4	1.921520
P4	O7	1.596543
P4	O6	1.600353
O5	C12	1.361702
O5	C13	1.357903
O6	C18	1.440842
O7	C19	1.447711
O8	C13	1.198575
N9	C13	1.371336
N9	C10	1.385065
N9	C11	1.425676
C10	C14	1.377861
C10	C12	1.384446
C11	H22	1.087180
C11	H23	1.090535
C12	C15	1.371064
C14	C16	1.392720
C14	H24	1.080995
C15	H25	1.081138
C15	C17	1.393106
C16	H26	1.081205
C16	C17	1.388234
C18	H27	1.091637
C18	C20	1.508557
C18	H28	1.088936
C19	H29	1.089733
C19	H30	1.092258
C19	C21	1.505803
C20	H31	1.089950
C20	H32	1.090868
C20	H33	1.090457
C21	H34	1.090524
C21	H35	1.090181
C21	H36	1.090810

Solvation input


CPCM Dielectric	-0.02913004Eh
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	-2420.16426006	Eh
Nuclear Repulsion	2496.81650069	Eh
Electronic Energy	-4916.98076075	Eh
One Electron Energy	-8299.69469740	Eh
Two Electron Energy	3382.71393665	Eh
Potential Energy	-4834.13613697	Eh
Kinetic Energy	2413.97187691	Eh
Virial Ratio	2.00256523
Dispersion correction	-0.022738100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.52463	21.80120	0.27657
y	-2.82822	2.79968	-0.02854
z	-1.48800	0.32688	-1.16112
μ [Debye]			3.03477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16426006	Eh
Final Single Point Energy	-2420.18699816
CPCM Dielectric	-0.02913004	Eh
Nuclear Repulsion	2496.81650069	Eh
Dispersion correction	-0.022738100	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License