Phosalone_CONF429_octanol

Title:	Phosalone_CONF429_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381373
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_CONF429_octanol
Cl	4.738506	-2.148520	-0.679567
S	-2.199932	1.884423	0.105975
S	-3.795227	-0.629998	1.504894
P	-2.236690	-0.157713	0.485544
O	2.165818	1.993350	0.937723
O	-0.805751	-0.366946	1.160909
O	-2.032373	-0.929370	-0.904171
O	0.533912	3.545862	1.050056
N	0.488808	1.814928	-0.480361
C	1.336534	0.747852	-0.730314
C	-0.792587	2.073421	-1.056133
C	2.382778	0.891249	0.166920
C	0.994759	2.560568	0.547520
C	1.322221	-0.294398	-1.632093
C	3.450213	0.032306	0.227942
C	2.391093	-1.186280	-1.595572
C	3.425817	-1.018962	-0.684834
C	-0.327562	-1.690663	1.489731
C	-3.131769	-1.368580	-1.727045
C	0.576315	-1.584278	2.689888
C	-3.865551	-0.230865	-2.395171
H	-0.857567	3.108248	-1.392138
H	-0.934876	1.435404	-1.923753
H	0.523082	-0.429735	-2.347498
H	4.254196	0.166878	0.938622
H	2.411341	-2.016002	-2.288801
H	-1.169740	-2.354494	1.701913
H	0.208386	-2.087717	0.625684
H	-2.674011	-2.021374	-2.469744
H	-3.812595	-1.971726	-1.123050
H	0.040223	-1.207393	3.561282
H	0.962197	-2.574434	2.934858
H	1.429848	-0.934031	2.494110
H	-4.602703	-0.648032	-3.081642
H	-4.401993	0.392541	-1.679767
H	-3.193310	0.401654	-2.975599

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	1.731786
S2	C11	1.834894
S2	P4	2.077437
S3	P4	1.921241
P4	O6	1.596084
P4	O7	1.602656
O5	C13	1.358445
O5	C12	1.362291
O6	C18	1.445343
O7	C19	1.441769
O8	C13	1.198218
N9	C13	1.366933
N9	C10	1.385557
N9	C11	1.428393
C10	C14	1.378294
C10	C12	1.385719
C11	H22	1.089949
C11	H23	1.086313
C12	C15	1.371468
C14	H24	1.081084
C14	C16	1.392578
C15	H25	1.081464
C15	C17	1.392451
C16	H26	1.081395
C16	C17	1.388558
C18	H28	1.091544
C18	H27	1.093141
C18	C20	1.506217
C19	H29	1.089626
C19	H30	1.091842
C19	C21	1.509710
C20	H32	1.090561
C20	H33	1.090719
C20	H31	1.090305
C21	H36	1.090360
C21	H35	1.090050
C21	H34	1.090259

Solvation input


CPCM Dielectric	-0.03297451Eh
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	-2420.16394568	Eh
Nuclear Repulsion	2492.52403258	Eh
Electronic Energy	-4912.68797826	Eh
One Electron Energy	-8290.02594731	Eh
Two Electron Energy	3377.33796904	Eh
Potential Energy	-4834.12889680	Eh
Kinetic Energy	2413.96495112	Eh
Virial Ratio	2.00256797
Dispersion correction	-0.023192470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.03162	15.54527	0.51365
y	-7.94260	6.14515	-1.79745
z	-6.39461	3.32994	-3.06467
μ [Debye]			9.12462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16394568	Eh
Final Single Point Energy	-2420.18713815
CPCM Dielectric	-0.03297451	Eh
Nuclear Repulsion	2492.52403258	Eh
Dispersion correction	-0.023192470	Eh

Report data

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