Phosalone_CONF489_octanol

Title:	Phosalone_CONF489_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381357
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_CONF489_octanol
Cl	5.214933	-0.461371	-1.439560
S	-2.287211	0.811870	1.009667
S	-3.738720	-1.002670	-1.304046
P	-2.153897	-0.867735	-0.226168
O	1.692989	2.779488	0.426243
O	-1.794459	-2.081996	0.749661
O	-0.746687	-0.804243	-0.967842
O	-0.180110	3.476393	1.473819
N	0.405547	1.245094	1.345381
C	1.469238	0.574129	0.761038
C	-0.744535	0.705463	1.998130
C	2.260618	1.561840	0.197469
C	0.546230	2.586857	1.128539
C	1.829049	-0.753708	0.670203
C	3.420884	1.301629	-0.487468
C	3.000289	-1.052245	-0.018736
C	3.769477	-0.042356	-0.582869
C	-2.771029	-2.573431	1.693529
C	-0.576311	-0.278237	-2.297499
C	-3.394322	-3.853961	1.200042
C	-0.740435	1.219081	-2.377865
H	-0.549365	-0.321953	2.294968
H	-0.953891	1.271728	2.905086
H	1.229649	-1.544975	1.098084
H	4.019890	2.089460	-0.923014
H	3.307366	-2.084328	-0.116255
H	-2.228951	-2.731876	2.625322
H	-3.535780	-1.816687	1.886445
H	0.435164	-0.571153	-2.575641
H	-1.269522	-0.783383	-2.972956
H	-3.960683	-3.696488	0.282470
H	-2.642336	-4.622718	1.020769
H	-4.081620	-4.230182	1.958946
H	-0.505137	1.537020	-3.394570
H	-1.761209	1.536575	-2.164258
H	-0.062756	1.742861	-1.704093

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	1.731715
S2	P4	2.089530
S2	C11	1.835274
S3	P4	1.921378
P4	O7	1.591965
P4	O6	1.598708
O5	C12	1.362794
O5	C13	1.358449
O6	C18	1.444328
O7	C19	1.440034
O8	C13	1.199192
N9	C13	1.366433
N9	C10	1.386755
N9	C11	1.428276
C10	C14	1.378719
C10	C12	1.385448
C11	H22	1.087101
C11	H23	1.089521
C12	C15	1.372248
C14	C16	1.391246
C14	H24	1.080956
C15	H25	1.081289
C15	C17	1.391731
C16	C17	1.389162
C16	H26	1.081204
C18	C20	1.507243
C18	H27	1.089583
C18	H28	1.093033
C19	C21	1.508429
C19	H30	1.091767
C19	H29	1.089148
C20	H33	1.090805
C20	H32	1.090233
C20	H31	1.089725
C21	H35	1.090142
C21	H36	1.089754
C21	H34	1.090935

Solvation input


CPCM Dielectric	-0.03057359Eh
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	-2420.16435886	Eh
Nuclear Repulsion	2468.74889775	Eh
Electronic Energy	-4888.91325661	Eh
One Electron Energy	-8242.24865291	Eh
Two Electron Energy	3353.33539630	Eh
Potential Energy	-4834.13388825	Eh
Kinetic Energy	2413.96952939	Eh
Virial Ratio	2.00256624
Dispersion correction	-0.022619851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.64692	17.64326	0.99633
y	-11.90249	9.92226	-1.98023
z	2.34626	-1.18997	1.15630
μ [Debye]			6.35500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16435886	Eh
Final Single Point Energy	-2420.18697871
CPCM Dielectric	-0.03057359	Eh
Nuclear Repulsion	2468.74889775	Eh
Dispersion correction	-0.022619851	Eh

Report data

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