Phosalone_CONF82_octanol

Title:	Phosalone_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381343
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_CONF82_octanol
Cl	5.144789	-1.836974	-0.614284
S	-1.004506	0.894480	1.992297
S	-3.041739	-1.666110	1.609166
P	-2.039924	-0.329936	0.658423
O	1.103006	0.947725	-2.129248
O	-0.855766	-0.817265	-0.291352
O	-2.854429	0.614904	-0.340764
O	-0.719218	2.257280	-1.985123
N	0.555073	1.694773	-0.127549
C	1.675713	0.896971	0.033846
C	-0.283533	2.196889	0.911434
C	1.997683	0.444458	-1.234630
C	0.195513	1.696956	-1.450929
C	2.423456	0.522028	1.128624
C	3.054282	-0.390083	-1.493622
C	3.503071	-0.328244	0.901284
C	3.800548	-0.770680	-0.380382
C	-0.958998	-1.969048	-1.158313
C	-4.217066	1.024866	-0.122837
C	0.062302	-2.994907	-0.740026
C	-4.353757	2.063594	0.962606
H	0.285424	2.826525	1.595951
H	-1.071698	2.804130	0.473668
H	2.197318	0.859286	2.130281
H	3.283757	-0.734878	-2.492602
H	4.110011	-0.646270	1.737678
H	-1.967827	-2.385426	-1.127886
H	-0.776294	-1.611319	-2.171285
H	-4.537819	1.425038	-1.083546
H	-4.826257	0.145446	0.095562
H	-0.144029	-3.378693	0.259360
H	0.036950	-3.835050	-1.435015
H	1.072193	-2.582274	-0.752937
H	-3.715674	2.928216	0.777152
H	-5.386976	2.412529	0.982610
H	-4.124255	1.663010	1.950031

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	1.731669
S2	P4	2.085786
S2	C11	1.839657
S3	P4	1.921694
P4	O6	1.594300
P4	O7	1.598285
O5	C12	1.361641
O5	C13	1.358310
O6	C18	1.445297
O7	C19	1.439563
O8	C13	1.198357
N9	C10	1.385052
N9	C13	1.371358
N9	C11	1.426487
C10	C14	1.377767
C10	C12	1.384725
C11	H23	1.087007
C11	H22	1.090283
C12	C15	1.371108
C14	C16	1.392916
C14	H24	1.080832
C15	H25	1.081436
C15	C17	1.393223
C16	H26	1.081236
C16	C17	1.388132
C18	H28	1.089708
C18	H27	1.091802
C18	C20	1.506786
C19	H29	1.089028
C19	C21	1.508584
C19	H30	1.091875
C20	H31	1.090246
C20	H33	1.091014
C20	H32	1.090639
C21	H36	1.090021
C21	H35	1.090732
C21	H34	1.090465

Solvation input


CPCM Dielectric	-0.02876633Eh
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	-2420.16322262	Eh
Nuclear Repulsion	2506.72573889	Eh
Electronic Energy	-4926.88896151	Eh
One Electron Energy	-8319.42039565	Eh
Two Electron Energy	3392.53143413	Eh
Potential Energy	-4834.13375884	Eh
Kinetic Energy	2413.97053622	Eh
Virial Ratio	2.00256535
Dispersion correction	-0.023233367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.97601	20.44024	0.46423
y	2.72312	-1.80811	0.91501
z	0.76313	-0.37581	0.38732
μ [Debye]			2.78762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16322262	Eh
Final Single Point Energy	-2420.18645599
CPCM Dielectric	-0.02876633	Eh
Nuclear Repulsion	2506.72573889	Eh
Dispersion correction	-0.023233367	Eh

Report data

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