Phosalone_CONF475_octanol

Title:	Phosalone_CONF475_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381361
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_CONF475_octanol
Cl	5.074267	-0.069545	-1.873690
S	-2.282810	0.444387	1.344038
S	-3.962303	-0.995425	-1.041051
P	-2.208691	-0.886931	-0.265120
O	1.543687	2.723608	0.607062
O	-1.516965	-2.231169	0.246159
O	-1.007822	-0.417529	-1.206114
O	-0.264152	3.182957	1.874842
N	0.409455	1.017137	1.419174
C	1.450255	0.486212	0.673959
C	-0.624150	0.314358	2.111124
C	2.148065	1.578213	0.183870
C	0.468292	2.381939	1.365672
C	1.859410	-0.798662	0.390575
C	3.268365	1.466747	-0.600739
C	2.992386	-0.946681	-0.403686
C	3.672036	0.164724	-0.885195
C	-2.268119	-3.369696	0.713118
C	-1.052157	0.835371	-1.912512
C	-2.841362	-3.167512	2.093559
C	0.079647	0.854750	-2.906840
H	-0.338879	-0.728057	2.226395
H	-0.752837	0.731079	3.110164
H	1.332165	-1.667600	0.758775
H	3.797931	2.332994	-0.972929
H	3.341160	-1.940986	-0.646194
H	-3.052186	-3.605633	-0.008750
H	-1.550271	-4.188501	0.706974
H	-2.014588	0.935892	-2.420770
H	-0.964571	1.658797	-1.199372
H	-3.274146	-4.109292	2.433171
H	-2.073132	-2.877608	2.811235
H	-3.633111	-2.418468	2.106050
H	-0.030394	0.067454	-3.652896
H	0.078046	1.812365	-3.428053
H	1.049447	0.741080	-2.421239

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	1.731547
S2	P4	2.089806
S2	C11	1.832070
S3	P4	1.920676
P4	O7	1.596212
P4	O6	1.595891
O5	C12	1.362459
O5	C13	1.359670
O6	C18	1.441710
O7	C19	1.439000
O8	C13	1.198899
N9	C13	1.367117
N9	C10	1.385818
N9	C11	1.428647
C10	C14	1.377903
C10	C12	1.385493
C11	H22	1.086874
C11	H23	1.090091
C12	C15	1.372264
C14	C16	1.391544
C14	H24	1.081023
C15	H25	1.081365
C15	C17	1.392526
C16	C17	1.388883
C16	H26	1.081247
C18	C20	1.508345
C18	H28	1.088938
C18	H27	1.091568
C19	H29	1.093025
C19	H30	1.092827
C19	C21	1.506667
C20	H32	1.090541
C20	H33	1.089995
C20	H31	1.090682
C21	H36	1.090523
C21	H35	1.090272
C21	H34	1.090203

Solvation input


CPCM Dielectric	-0.03173967Eh
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	-2420.16626097	Eh
Nuclear Repulsion	2473.82295853	Eh
Electronic Energy	-4893.98921950	Eh
One Electron Energy	-8252.27382155	Eh
Two Electron Energy	3358.28460205	Eh
Potential Energy	-4834.12115045	Eh
Kinetic Energy	2413.95488948	Eh
Virial Ratio	2.00257311
Dispersion correction	-0.023025600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.22152	13.58519	1.36367
y	-11.57793	9.51665	-2.06128
z	2.58043	-1.74864	0.83179
μ [Debye]			6.62838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16626097	Eh
Final Single Point Energy	-2420.18928657
CPCM Dielectric	-0.03173967	Eh
Nuclear Repulsion	2473.82295853	Eh
Dispersion correction	-0.023025600	Eh

Report data

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