Phosalone_CONF444_octanol

Title:	Phosalone_CONF444_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381370
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_CONF444_octanol
Cl	4.625010	-1.351712	-1.547999
S	-2.249598	1.235380	1.640235
S	-3.881781	-0.720587	-0.453370
P	-2.128769	-0.197085	0.135285
O	1.367737	2.493324	-0.545498
O	-1.162535	-1.344880	0.690196
O	-1.177850	0.520221	-0.926805
O	-0.247597	3.661420	0.506043
N	0.460725	1.587944	1.249305
C	1.406809	0.688571	0.780543
C	-0.521605	1.360008	2.260271
C	1.959088	1.284050	-0.341128
C	0.436698	2.681461	0.426867
C	1.849485	-0.541899	1.215013
C	2.949862	0.704372	-1.092784
C	2.853286	-1.158735	0.474544
C	3.381677	-0.544149	-0.653009
C	-1.649482	-2.451850	1.475503
C	-1.075252	0.107545	-2.306750
C	-1.657433	-3.711828	0.647164
C	-0.326267	-1.189282	-2.485026
H	-0.260925	0.463295	2.815321
H	-0.553081	2.192108	2.963580
H	1.446822	-1.023819	2.094976
H	3.363194	1.186335	-1.967998
H	3.222086	-2.125828	0.787370
H	-0.971509	-2.541166	2.324022
H	-2.645755	-2.237237	1.868583
H	-2.076960	0.048815	-2.737707
H	-0.550254	0.927681	-2.793638
H	-0.667326	-3.933047	0.247468
H	-1.959555	-4.552764	1.272693
H	-2.363116	-3.640801	-0.180610
H	0.648638	-1.163683	-1.996434
H	-0.885079	-2.047373	-2.111771
H	-0.159078	-1.348571	-3.551235

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	1.731774
S2	P4	2.081209
S2	C11	1.840091
S3	P4	1.921879
P4	O7	1.595873
P4	O6	1.599677
O5	C13	1.359310
O5	C12	1.361546
O6	C18	1.441946
O7	C19	1.443979
O8	C13	1.197851
N9	C13	1.368489
N9	C10	1.386970
N9	C11	1.427928
C10	C12	1.384830
C10	C14	1.377963
C11	H23	1.089965
C11	H22	1.086337
C12	C15	1.372096
C14	C16	1.391545
C14	H24	1.081073
C15	H25	1.081264
C15	C17	1.392362
C16	H26	1.081269
C16	C17	1.388628
C18	H27	1.089775
C18	H28	1.092305
C18	C20	1.507897
C19	C21	1.508152
C19	H30	1.088718
C19	H29	1.092059
C20	H33	1.090066
C20	H31	1.090416
C20	H32	1.090751
C21	H34	1.090787
C21	H36	1.090929
C21	H35	1.089913

Solvation input


CPCM Dielectric	-0.03297380Eh
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	-2420.16195386	Eh
Nuclear Repulsion	2533.05031305	Eh
Electronic Energy	-4953.21226691	Eh
One Electron Energy	-8371.39442928	Eh
Two Electron Energy	3418.18216237	Eh
Potential Energy	-4834.13182311	Eh
Kinetic Energy	2413.96986925	Eh
Virial Ratio	2.00256510
Dispersion correction	-0.024446525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.26137	9.98986	1.72849
y	-17.04852	14.67029	-2.37823
z	0.88152	0.50442	1.38594
μ [Debye]			8.26162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16195386	Eh
Final Single Point Energy	-2420.18640038
CPCM Dielectric	-0.0329738	Eh
Nuclear Repulsion	2533.05031305	Eh
Dispersion correction	-0.024446525	Eh

Report data

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