Phosalone_CONF494_octanol

Title:	Phosalone_CONF494_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381354
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_CONF494_octanol
Cl	5.970788	-1.800147	-0.014592
S	-1.268826	-0.255725	-1.559117
S	-3.326399	2.144532	-0.219054
P	-2.719769	0.322565	-0.154759
O	2.090589	1.294775	1.312287
O	-2.162290	-0.043791	1.297238
O	-3.763796	-0.819876	-0.561109
O	0.144684	2.415748	1.152349
N	0.932195	1.046296	-0.546390
C	2.065363	0.260058	-0.671989
C	-0.120950	1.168013	-1.501139
C	2.775403	0.439950	0.504048
C	0.946277	1.664802	0.675710
C	2.539062	-0.570482	-1.664319
C	3.977864	-0.167371	0.758875
C	3.758177	-1.204409	-1.435859
C	4.454069	-0.999187	-0.252352
C	-1.768026	-1.377964	1.691726
C	-5.180541	-0.697577	-0.312675
C	-0.274592	-1.470063	1.879791
C	-5.527716	-0.768429	1.153948
H	-0.685797	2.081592	-1.317157
H	0.303344	1.236245	-2.501578
H	2.004691	-0.732151	-2.590563
H	4.517620	-0.008553	1.682320
H	4.162135	-1.861141	-2.193824
H	-2.288584	-1.571729	2.629738
H	-2.113560	-2.120364	0.969395
H	-5.541003	0.230695	-0.759803
H	-5.624616	-1.528165	-0.858032
H	0.092623	-0.713670	2.573801
H	-0.034265	-2.448454	2.298216
H	0.259162	-1.380177	0.933977
H	-5.144205	-1.678648	1.615890
H	-5.154637	0.092597	1.708631
H	-6.613436	-0.776496	1.256873

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	1.731619
S2	C11	1.829757
S2	P4	2.100447
S3	P4	1.921379
P4	O6	1.597903
P4	O7	1.600089
O5	C13	1.360735
O5	C12	1.361230
O6	C18	1.446058
O7	C19	1.443552
O8	C13	1.197354
N9	C13	1.369772
N9	C10	1.384924
N9	C11	1.426701
C10	C12	1.385489
C10	C14	1.378008
C11	H22	1.089738
C11	H23	1.088834
C12	C15	1.371017
C14	C16	1.392946
C14	H24	1.081488
C15	H25	1.081347
C15	C17	1.393294
C16	C17	1.388190
C16	H26	1.081198
C18	C20	1.508044
C18	H27	1.090134
C18	H28	1.091931
C19	H29	1.091579
C19	C21	1.508819
C19	H30	1.088344
C20	H32	1.090910
C20	H33	1.089742
C20	H31	1.090242
C21	H36	1.090618
C21	H34	1.090399
C21	H35	1.090058

Solvation input


CPCM Dielectric	-0.03410797Eh
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	-2420.16339253	Eh
Nuclear Repulsion	2418.52287884	Eh
Electronic Energy	-4838.68627137	Eh
One Electron Energy	-8143.03352395	Eh
Two Electron Energy	3304.34725258	Eh
Potential Energy	-4834.10555754	Eh
Kinetic Energy	2413.94216502	Eh
Virial Ratio	2.00257721
Dispersion correction	-0.021550831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.13519	26.26674	0.13155
y	-8.71870	6.16535	-2.55335
z	5.47273	-6.59524	-1.12251
μ [Debye]			7.09746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16339253	Eh
Final Single Point Energy	-2420.18494336
CPCM Dielectric	-0.03410797	Eh
Nuclear Repulsion	2418.52287884	Eh
Dispersion correction	-0.021550831	Eh

Report data

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