Phosalone_CONF465_octanol

Title:	Phosalone_CONF465_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381364
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_CONF465_octanol
Cl	4.723554	-1.366289	-1.214625
S	-2.346277	1.336599	1.235683
S	-3.812905	-0.682851	-0.898549
P	-2.125923	-0.262601	-0.078313
O	1.531385	2.586847	-0.447156
O	-1.394487	-1.424507	0.746556
O	-0.951056	0.230019	-1.037135
O	-0.168328	3.775978	0.434506
N	0.392624	1.666554	1.202252
C	1.361440	0.749255	0.822787
C	-0.714669	1.442031	2.076224
C	2.055077	1.351460	-0.214131
C	0.495426	2.778920	0.412187
C	1.709958	-0.507002	1.268158
C	3.096598	0.749948	-0.874284
C	2.764673	-1.144499	0.621653
C	3.430647	-0.525910	-0.427506
C	-2.126083	-2.261389	1.667663
C	-0.670646	-0.393512	-2.310522
C	-2.314716	-3.640289	1.089315
C	-0.071507	-1.772098	-2.183415
H	-0.533487	0.544507	2.661188
H	-0.829588	2.274745	2.770550
H	1.198603	-0.993734	2.086410
H	3.618495	1.234680	-1.687642
H	3.060155	-2.133789	0.942080
H	-1.531429	-2.295679	2.580568
H	-3.088564	-1.809139	1.918666
H	-1.586806	-0.415687	-2.904673
H	0.027192	0.287380	-2.794764
H	-1.359370	-4.104855	0.843372
H	-2.811780	-4.272444	1.826416
H	-2.935792	-3.616938	0.194233
H	-0.783481	-2.503706	-1.802221
H	0.236942	-2.105371	-3.175181
H	0.811570	-1.773007	-1.543851

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	1.731301
S2	C11	1.838415
S2	P4	2.081486
S3	P4	1.922318
P4	O7	1.594467
P4	O6	1.601697
O5	C12	1.361887
O5	C13	1.359623
O6	C18	1.443621
O7	C19	1.445315
O8	C13	1.197995
N9	C13	1.368258
N9	C10	1.387096
N9	C11	1.428403
C10	C14	1.377680
C10	C12	1.385273
C11	H22	1.086535
C11	H23	1.090279
C12	C15	1.372000
C14	C16	1.391688
C14	H24	1.080707
C15	H25	1.081153
C15	C17	1.392484
C16	C17	1.388131
C16	H26	1.081054
C18	C20	1.507128
C18	H27	1.090039
C18	H28	1.092658
C19	H29	1.092180
C19	H30	1.088615
C19	C21	1.508517
C20	H32	1.090876
C20	H31	1.090411
C20	H33	1.089703
C21	H36	1.090352
C21	H35	1.090785
C21	H34	1.089709

Solvation input


CPCM Dielectric	-0.03267968Eh
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	-2420.16279670	Eh
Nuclear Repulsion	2518.53807947	Eh
Electronic Energy	-4938.70087617	Eh
One Electron Energy	-8342.24222022	Eh
Two Electron Energy	3403.54134406	Eh
Potential Energy	-4834.12811061	Eh
Kinetic Energy	2413.96531391	Eh
Virial Ratio	2.00256735
Dispersion correction	-0.024060028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.24007	11.67343	1.43336
y	-18.54384	16.08948	-2.45436
z	3.40440	-1.61803	1.78637
μ [Debye]			8.53285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.1627967	Eh
Final Single Point Energy	-2420.18685672
CPCM Dielectric	-0.03267968	Eh
Nuclear Repulsion	2518.53807947	Eh
Dispersion correction	-0.024060028	Eh

Report data

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