Phosalone_CONF451_octanol

Title:	Phosalone_CONF451_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381367
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_CONF451_octanol
Cl	4.528855	-1.472924	-1.600439
S	-2.253164	1.231410	1.698983
S	-3.930394	-0.649299	-0.427411
P	-2.166089	-0.139958	0.137566
O	1.347908	2.424793	-0.553818
O	-1.178864	-1.303976	0.612153
O	-1.247388	0.624563	-0.921937
O	-0.230080	3.620621	0.522950
N	0.460202	1.539008	1.260651
C	1.387755	0.626343	0.780601
C	-0.509618	1.324715	2.286290
C	1.926448	1.208443	-0.354409
C	0.438654	2.630881	0.435353
C	1.822692	-0.607187	1.214190
C	2.893571	0.610460	-1.122722
C	2.802384	-1.242403	0.457286
C	3.316335	-0.641706	-0.684658
C	-1.606285	-2.487468	1.311490
C	-1.165624	0.239483	-2.312093
C	-0.800156	-3.658348	0.810350
C	-0.470104	-1.081363	-2.531872
H	-0.255110	0.420945	2.832782
H	-0.515359	2.154212	2.993364
H	1.427956	-1.079377	2.103033
H	3.296059	1.081906	-2.008605
H	3.162817	-2.213656	0.767226
H	-1.452906	-2.325039	2.379896
H	-2.672775	-2.654781	1.145801
H	-2.170943	0.231142	-2.738502
H	-0.610803	1.050240	-2.781102
H	0.269275	-3.511681	0.965226
H	-1.095958	-4.556163	1.354212
H	-0.976306	-3.837378	-0.250605
H	-1.060926	-1.927707	-2.181938
H	-0.315647	-1.214693	-3.603547
H	0.507705	-1.110522	-2.049686

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	1.731988
S2	P4	2.079965
S2	C11	1.842169
S3	P4	1.921301
P4	O7	1.597201
P4	O6	1.598369
O5	C13	1.359292
O5	C12	1.361609
O6	C18	1.439588
O7	C19	1.444820
O8	C13	1.197691
N9	C13	1.368856
N9	C10	1.386997
N9	C11	1.427728
C10	C12	1.384658
C10	C14	1.377957
C11	H23	1.089978
C11	H22	1.086383
C12	C15	1.372303
C14	H24	1.081121
C14	C16	1.391474
C15	H25	1.081225
C15	C17	1.392318
C16	H26	1.081345
C16	C17	1.388891
C18	C20	1.507297
C18	H27	1.091513
C18	H28	1.092176
C19	H30	1.088633
C19	H29	1.092044
C19	C21	1.508869
C20	H32	1.090576
C20	H33	1.090278
C20	H31	1.090496
C21	H35	1.090927
C21	H34	1.089873
C21	H36	1.090626

Solvation input


CPCM Dielectric	-0.03338345Eh
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	-2420.16144787	Eh
Nuclear Repulsion	2540.55928176	Eh
Electronic Energy	-4960.72072963	Eh
One Electron Energy	-8386.36611579	Eh
Two Electron Energy	3425.64538616	Eh
Potential Energy	-4834.13213582	Eh
Kinetic Energy	2413.97068796	Eh
Virial Ratio	2.00256455
Dispersion correction	-0.024807767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25301	8.04600	1.79300
y	-16.52969	14.10949	-2.42020
z	0.89094	0.41284	1.30378
μ [Debye]			8.34238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16144787	Eh
Final Single Point Energy	-2420.18625563
CPCM Dielectric	-0.03338345	Eh
Nuclear Repulsion	2540.55928176	Eh
Dispersion correction	-0.024807767	Eh

Report data

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