Phosalone_CONF94_octanol

Title:	Phosalone_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381338
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_CONF94_octanol
Cl	5.203464	-2.064021	-0.632816
S	-1.079392	0.325095	2.058827
S	-3.314807	-1.738859	0.880022
P	-2.119580	-0.324931	0.363923
O	1.448867	1.283044	-1.681538
O	-1.028004	-0.634356	-0.759596
O	-2.732033	0.984583	-0.307354
O	-0.287554	2.670318	-1.335151
N	0.748631	1.520706	0.395399
C	1.806325	0.628044	0.428358
C	-0.148809	1.796702	1.469356
C	2.222098	0.494024	-0.885669
C	0.527277	1.906519	-0.901751
C	2.437906	-0.055311	1.444888
C	3.256281	-0.320456	-1.269653
C	3.497089	-0.887018	1.089831
C	3.886251	-1.012206	-0.237063
C	-0.678892	-1.975326	-1.165426
C	-3.802856	1.716846	0.325680
C	0.188754	-2.689780	-0.161160
C	-5.071457	1.566674	-0.473225
H	0.400002	2.138770	2.347415
H	-0.833597	2.588046	1.174810
H	2.137362	0.033207	2.479525
H	3.560421	-0.415497	-2.302790
H	4.015315	-1.441220	1.860118
H	-1.592754	-2.537829	-1.363790
H	-0.154936	-1.845336	-2.111030
H	-3.950911	1.379432	1.354717
H	-3.479167	2.756791	0.363255
H	0.443684	-3.672466	-0.560607
H	1.120147	-2.157572	0.027759
H	-0.324611	-2.845556	0.788011
H	-4.942379	1.916683	-1.497521
H	-5.408015	0.530288	-0.497018
H	-5.858073	2.165397	-0.012810

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	1.731469
S2	C11	1.838230
S2	P4	2.092182
S3	P4	1.922009
P4	O7	1.593907
P4	O6	1.596739
O5	C12	1.361560
O5	C13	1.358719
O6	C18	1.443876
O7	C19	1.443469
O8	C13	1.197987
N9	C11	1.426519
N9	C10	1.384431
N9	C13	1.371294
C10	C14	1.378115
C10	C12	1.384737
C11	H22	1.090501
C11	H23	1.087160
C12	C15	1.371261
C14	H24	1.081035
C14	C16	1.392721
C15	C17	1.393421
C15	H25	1.081160
C16	H26	1.081222
C16	C17	1.388440
C18	H28	1.088850
C18	H27	1.091284
C18	C20	1.507251
C19	H30	1.089804
C19	H29	1.093017
C19	C21	1.506701
C20	H32	1.089233
C20	H31	1.090972
C20	H33	1.090291
C21	H34	1.090115
C21	H36	1.090512
C21	H35	1.089924

Solvation input


CPCM Dielectric	-0.03028264Eh
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	-2420.16385221	Eh
Nuclear Repulsion	2503.48226103	Eh
Electronic Energy	-4923.64611324	Eh
One Electron Energy	-8312.70188452	Eh
Two Electron Energy	3389.05577128	Eh
Potential Energy	-4834.13105755	Eh
Kinetic Energy	2413.96720534	Eh
Virial Ratio	2.00256700
Dispersion correction	-0.023487112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.89247	20.85824	0.96577
y	2.68429	-2.17091	0.51338
z	1.61854	-0.31025	1.30829
μ [Debye]			4.33442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16385221	Eh
Final Single Point Energy	-2420.18733932
CPCM Dielectric	-0.03028264	Eh
Nuclear Repulsion	2503.48226103	Eh
Dispersion correction	-0.023487112	Eh

Report data

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