Phosalone_CONF169_octanol

Title:	Phosalone_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381410
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_CONF169_octanol
Cl	4.977495	0.250260	2.089428
S	-2.129706	0.467059	-1.010941
S	-0.999323	-2.730930	-1.370083
P	-1.804726	-1.440616	-0.190216
O	1.429273	3.083784	-0.312389
O	-3.276563	-1.748581	0.349973
O	-0.977473	-1.279333	1.155570
O	-0.399140	3.561339	-1.540484
N	0.419260	1.407644	-1.328788
C	1.467357	0.861900	-0.602323
C	-0.623742	0.722815	-2.021279
C	2.084920	1.935868	0.018224
C	0.384644	2.759304	-1.116634
C	1.930901	-0.421920	-0.414161
C	3.167948	1.808098	0.849580
C	3.028560	-0.587241	0.425887
C	3.623657	0.505775	1.040866
C	-4.360839	-2.102784	-0.534509
C	-1.359186	-0.401174	2.242427
C	-5.342270	-2.950241	0.230415
C	-0.373820	0.729971	2.385342
H	-0.940366	1.313738	-2.878617
H	-0.265265	-0.236713	-2.392497
H	1.466654	-1.279174	-0.882208
H	3.629197	2.661063	1.327932
H	3.412852	-1.582598	0.600788
H	-4.829602	-1.184873	-0.893860
H	-3.971180	-2.646478	-1.398285
H	-2.371238	-0.016394	2.100543
H	-1.370440	-1.027797	3.133954
H	-6.178164	-3.201161	-0.423183
H	-4.887884	-3.882194	0.566911
H	-5.742827	-2.421605	1.095686
H	-0.448317	1.439505	1.561609
H	-0.596428	1.272433	3.305511
H	0.652695	0.368456	2.454329

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	1.731372
S2	C11	1.831426
S2	P4	2.102005
S3	P4	1.925012
P4	O7	1.587923
P4	O6	1.597796
O5	C12	1.362677
O5	C13	1.357699
O6	C18	1.443407
O7	C19	1.448491
O8	C13	1.198844
N9	C10	1.387118
N9	C13	1.368646
N9	C11	1.427021
C10	C12	1.385594
C10	C14	1.377850
C11	H22	1.088333
C11	H23	1.089496
C12	C15	1.371287
C14	C16	1.392073
C14	H24	1.081424
C15	H25	1.081259
C15	C17	1.392949
C16	H26	1.081206
C16	C17	1.388173
C18	H28	1.092495
C18	C20	1.505490
C18	H27	1.091528
C19	H29	1.091987
C19	H30	1.089772
C19	C21	1.506937
C20	H32	1.090061
C20	H33	1.090227
C20	H31	1.090353
C21	H34	1.089736
C21	H36	1.090498
C21	H35	1.091114

Solvation input


CPCM Dielectric	-0.02625475Eh
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	-2420.16506423	Eh
Nuclear Repulsion	2448.43990622	Eh
Electronic Energy	-4868.60497046	Eh
One Electron Energy	-8201.94760543	Eh
Two Electron Energy	3333.34263497	Eh
Potential Energy	-4834.12133043	Eh
Kinetic Energy	2413.95626620	Eh
Virial Ratio	2.00257204
Dispersion correction	-0.022017548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.93123	24.88805	-1.04319
y	-8.47937	7.81221	-0.66716
z	4.08670	-3.53954	0.54716
μ [Debye]			3.44104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16506423	Eh
Final Single Point Energy	-2420.18708178
CPCM Dielectric	-0.02625475	Eh
Nuclear Repulsion	2448.43990622	Eh
Dispersion correction	-0.022017548	Eh

Report data

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