Phosalone_CONF120_octanol

Title:	Phosalone_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381438
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_CONF120_octanol
Cl	5.511992	-1.494731	-0.429165
S	-0.892234	1.124196	1.835646
S	-3.013140	-1.379073	2.172398
P	-2.124923	-0.259430	0.887008
O	1.087592	0.348564	-2.278553
O	-1.091263	-0.952757	-0.115261
O	-3.062306	0.532853	-0.137081
O	-0.871225	1.453769	-2.331088
N	0.532738	1.499964	-0.482446
C	1.743568	0.886522	-0.207782
C	-0.297493	2.181522	0.455470
C	2.068847	0.175351	-1.350799
C	0.123118	1.140251	-1.739487
C	2.578262	0.883802	0.888899
C	3.212700	-0.570881	-1.475117
C	3.748790	0.135010	0.795938
C	4.048481	-0.572141	-0.360654
C	-1.541864	-1.969152	-1.043744
C	-4.389536	0.985475	0.189047
C	-0.435095	-2.972754	-1.229286
C	-4.388938	2.169776	1.123208
H	0.259764	2.980154	0.946370
H	-1.139660	2.630713	-0.065306
H	2.351751	1.432035	1.792655
H	3.444921	-1.122207	-2.375713
H	4.426651	0.107127	1.637727
H	-2.440500	-2.457838	-0.658777
H	-1.798576	-1.478795	-1.983735
H	-4.832636	1.247545	-0.770729
H	-4.959895	0.154200	0.607954
H	-0.757009	-3.729277	-1.945513
H	0.471273	-2.509734	-1.620416
H	-0.194322	-3.477196	-0.293450
H	-5.414081	2.524748	1.236612
H	-4.019639	1.911743	2.115690
H	-3.793828	2.994794	0.730106

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	1.731396
S2	P4	2.081792
S2	C11	1.837537
S3	P4	1.922175
P4	O7	1.598486
P4	O6	1.598030
O5	C12	1.361467
O5	C13	1.359254
O6	C18	1.448510
O7	C19	1.439710
O8	C13	1.198751
N9	C11	1.426005
N9	C13	1.370158
N9	C10	1.384868
C10	C12	1.384940
C10	C14	1.378198
C11	H22	1.090565
C11	H23	1.087302
C12	C15	1.371392
C14	H24	1.081037
C14	C16	1.392647
C15	C17	1.393040
C15	H25	1.081185
C16	C17	1.388374
C16	H26	1.081148
C18	C20	1.505517
C18	H28	1.090841
C18	H27	1.092959
C19	C21	1.508385
C19	H29	1.089123
C19	H30	1.091701
C20	H32	1.090355
C20	H33	1.090056
C20	H31	1.090384
C21	H35	1.089946
C21	H34	1.090772
C21	H36	1.090569

Solvation input


CPCM Dielectric	-0.02950405Eh
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	-2420.16628397	Eh
Nuclear Repulsion	2476.74596115	Eh
Electronic Energy	-4896.91224512	Eh
One Electron Energy	-8259.51648976	Eh
Two Electron Energy	3362.60424464	Eh
Potential Energy	-4834.12748421	Eh
Kinetic Energy	2413.96120024	Eh
Virial Ratio	2.00257050
Dispersion correction	-0.022225641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.95933	23.21723	0.25790
y	3.25140	-1.89278	1.35862
z	-1.27338	1.24177	-0.03161
μ [Debye]			3.51593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16628397	Eh
Final Single Point Energy	-2420.18850961
CPCM Dielectric	-0.02950405	Eh
Nuclear Repulsion	2476.74596115	Eh
Dispersion correction	-0.022225641	Eh

Report data

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