Phosalone_CONF122_octanol

Title:	Phosalone_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381437
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_CONF122_octanol
Cl	5.377941	0.554498	-2.670759
S	-0.459953	-1.682651	1.140497
S	-3.267464	0.075299	2.032528
P	-2.208828	-0.670006	0.608599
O	1.416028	2.388131	0.045842
O	-2.895659	-1.802749	-0.284356
O	-1.666314	0.352496	-0.491046
O	-0.257002	2.434844	1.551744
N	1.076022	0.563112	1.232184
C	2.134918	0.297078	0.381442
C	0.426419	-0.386564	2.077523
C	2.330655	1.458478	-0.346663
C	0.633462	1.839549	1.014618
C	2.931964	-0.809059	0.183190
C	3.311470	1.594860	-1.295720
C	3.936442	-0.704276	-0.775522
C	4.113183	0.471832	-1.491324
C	-3.803290	-2.796931	0.232456
C	-2.423982	1.517919	-0.891266
C	-4.884748	-3.038209	-0.788108
C	-3.658930	1.168597	-1.684817
H	1.164171	-0.913981	2.681818
H	-0.256838	0.125545	2.753282
H	2.802661	-1.726824	0.740079
H	3.449941	2.511429	-1.852558
H	4.583008	-1.551040	-0.959040
H	-3.231574	-3.706432	0.424935
H	-4.230478	-2.458361	1.178527
H	-2.680311	2.102087	-0.006304
H	-1.725813	2.100372	-1.489992
H	-5.488588	-2.144725	-0.948083
H	-4.471753	-3.357973	-1.745144
H	-5.544215	-3.829032	-0.429149
H	-4.108446	2.090997	-2.054716
H	-3.425205	0.542798	-2.546149
H	-4.409979	0.663562	-1.076453

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	1.731333
S2	C11	1.828528
S2	P4	2.089720
S3	P4	1.924516
P4	O6	1.597564
P4	O7	1.596575
O5	C13	1.360837
O5	C12	1.361932
O6	C18	1.441973
O7	C19	1.446530
O8	C13	1.198251
N9	C13	1.368388
N9	C11	1.427749
N9	C10	1.384123
C10	C14	1.377725
C10	C12	1.384666
C11	H22	1.089779
C11	H23	1.088920
C12	C15	1.371608
C14	H24	1.081266
C14	C16	1.392510
C15	C17	1.393627
C15	H25	1.081361
C16	C17	1.388107
C16	H26	1.081081
C18	H27	1.091375
C18	H28	1.091865
C18	C20	1.506425
C19	H29	1.090924
C19	H30	1.088653
C19	C21	1.508922
C20	H32	1.090290
C20	H31	1.090196
C20	H33	1.090481
C21	H36	1.090524
C21	H35	1.090020
C21	H34	1.090739

Solvation input


CPCM Dielectric	-0.02849198Eh
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	-2420.16494296	Eh
Nuclear Repulsion	2416.55650209	Eh
Electronic Energy	-4836.72144505	Eh
One Electron Energy	-8139.47226123	Eh
Two Electron Energy	3302.75081617	Eh
Potential Energy	-4834.13043421	Eh
Kinetic Energy	2413.96549125	Eh
Virial Ratio	2.00256816
Dispersion correction	-0.020084464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.92783	31.38392	0.45609
y	-9.23127	7.41320	-1.81807
z	-2.36268	1.87505	-0.48763
μ [Debye]			4.92294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16494296	Eh
Final Single Point Energy	-2420.18502742
CPCM Dielectric	-0.02849198	Eh
Nuclear Repulsion	2416.55650209	Eh
Dispersion correction	-0.020084464	Eh

Report data

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