Phosalone_CONF167_octanol

Title:	Phosalone_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381412
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_CONF167_octanol
Cl	4.716033	-2.268215	0.430203
S	-1.937985	1.945412	-0.529550
S	-1.458262	0.178268	2.358443
P	-1.941279	0.125397	0.493710
O	1.825946	0.844971	-2.461670
O	-1.035381	-0.779398	-0.457814
O	-3.417475	-0.372665	0.140323
O	0.284243	2.407814	-2.975893
N	0.775027	1.828691	-0.791821
C	1.644041	0.905210	-0.229667
C	-0.263521	2.566683	-0.140946
C	2.289599	0.307120	-1.299556
C	0.883638	1.774749	-2.153783
C	1.947236	0.547308	1.065715
C	3.241063	-0.670852	-1.156490
C	2.907292	-0.444128	1.246092
C	3.530988	-1.035286	0.155969
C	-0.442956	-2.019527	-0.015735
C	-4.566830	0.010547	0.927415
C	-1.462433	-3.121109	0.140513
C	-5.003000	-1.120954	1.821287
H	-0.099602	2.556587	0.934710
H	-0.259493	3.604911	-0.469912
H	1.460909	0.999127	1.917943
H	3.729540	-1.125700	-2.007285
H	3.164649	-0.752730	2.249808
H	0.281998	-2.266433	-0.789519
H	0.100789	-1.849853	0.915324
H	-4.351994	0.907220	1.511901
H	-5.343434	0.266676	0.208452
H	-0.939875	-4.055122	0.351390
H	-2.147920	-2.935444	0.968440
H	-2.043839	-3.263435	-0.770609
H	-5.220557	-2.021462	1.248470
H	-4.246106	-1.355535	2.568547
H	-5.914452	-0.830496	2.345016

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	1.731950
S2	P4	2.087948
S2	C11	1.827791
S3	P4	1.927000
P4	O6	1.595213
P4	O7	1.597530
O5	C12	1.361898
O5	C13	1.359127
O6	C18	1.443718
O7	C19	1.444778
O8	C13	1.198295
N9	C10	1.387090
N9	C13	1.367350
N9	C11	1.430682
C10	C12	1.385323
C10	C14	1.377692
C11	H23	1.089106
C11	H22	1.088121
C12	C15	1.371926
C14	H24	1.080253
C14	C16	1.391829
C15	C17	1.392630
C15	H25	1.081364
C16	H26	1.081163
C16	C17	1.388104
C18	C20	1.509049
C18	H27	1.088698
C18	H28	1.091475
C19	H29	1.091696
C19	H30	1.088863
C19	C21	1.506501
C20	H32	1.090792
C20	H31	1.090833
C20	H33	1.090153
C21	H35	1.089181
C21	H36	1.090597
C21	H34	1.089204

Solvation input


CPCM Dielectric	-0.02696651Eh
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	-2420.16269626	Eh
Nuclear Repulsion	2485.88649515	Eh
Electronic Energy	-4906.04919141	Eh
One Electron Energy	-8277.37336499	Eh
Two Electron Energy	3371.32417358	Eh
Potential Energy	-4834.15132909	Eh
Kinetic Energy	2413.98863283	Eh
Virial Ratio	2.00255762
Dispersion correction	-0.022606851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.20269	24.73930	-0.46339
y	-8.81225	8.30119	-0.51106
z	9.27825	-7.66629	1.61196
μ [Debye]			4.45672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16269626	Eh
Final Single Point Energy	-2420.18530311
CPCM Dielectric	-0.02696651	Eh
Nuclear Repulsion	2485.88649515	Eh
Dispersion correction	-0.022606851	Eh

Report data

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