piperophos_CONF1745_octanol

Title:	piperophos_CONF1745_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366831
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF1745_octanol
S	0.239858	0.790683	0.972167
S	1.875378	2.414558	-1.549090
P	1.609427	0.754132	-0.617606
O	-1.841688	0.845070	-1.905731
O	2.872826	0.143393	0.153796
O	1.176067	-0.420163	-1.603235
N	-2.828252	-0.139602	-0.122824
C	-3.031914	-0.295466	1.319841
C	-2.793784	-1.753996	1.715728
C	-3.618594	-2.730857	0.888888
C	-3.376359	-2.492558	-0.594365
C	-3.618760	-1.036429	-0.959741
C	-4.397975	0.228362	1.745867
C	-1.992494	0.747864	-0.692616
C	-1.172889	1.655606	0.206211
C	3.970157	0.938650	0.641393
C	0.536866	-1.657514	-1.233522
C	3.632487	1.696090	1.907336
C	1.446618	-2.646593	-0.535208
C	4.857582	2.426835	2.436124
C	0.704881	-3.955788	-0.302933
H	-2.286245	0.297592	1.843552
H	-1.729986	-1.976673	1.582309
H	-3.007202	-1.866976	2.781030
H	-3.358910	-3.756703	1.158956
H	-4.683326	-2.614702	1.112661
H	-4.031361	-3.120316	-1.202411
H	-2.348037	-2.764766	-0.851728
H	-4.679096	-0.795180	-0.837886
H	-3.372884	-0.855938	-2.001974
H	-4.526925	1.266932	1.437422
H	-4.483796	0.191307	2.832480
H	-5.225719	-0.348150	1.332718
H	-1.741556	2.089755	1.028162
H	-0.789947	2.481736	-0.392737
H	4.300749	1.620611	-0.145640
H	4.771721	0.222026	0.821881
H	-0.335218	-1.448956	-0.610530
H	0.178232	-2.068377	-2.177343
H	3.257903	1.000163	2.662089
H	2.834507	2.415867	1.709601
H	1.776718	-2.247957	0.426111
H	2.341303	-2.821781	-1.136987
H	4.617615	2.976894	3.345891
H	5.666275	1.733723	2.674631
H	5.240299	3.145570	1.709448
H	0.369951	-4.403347	-1.240244
H	-0.174306	-3.810115	0.328301
H	1.346560	-4.681429	0.196652

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.098674
S1	C15	1.825003
S2	P3	1.922344
P3	O6	1.593184
P3	O5	1.601325
O4	C14	1.226311
O5	C16	1.440250
O6	C17	1.440938
N7	C14	1.345641
N7	C8	1.465283
N7	C12	1.459326
C8	C13	1.523816
C8	H22	1.087204
C8	C9	1.529948
C9	C10	1.522575
C9	H24	1.092328
C9	H23	1.095012
C10	H26	1.094176
C10	H25	1.092123
C10	C11	1.521678
C11	H28	1.094431
C11	C12	1.520713
C11	H27	1.092167
C12	H29	1.094240
C12	H30	1.085947
C13	H33	1.090054
C13	H31	1.091052
C13	H32	1.090626
C14	C15	1.517774
C15	H34	1.089711
C15	H35	1.089896
C16	H36	1.092604
C16	C18	1.513390
C16	H37	1.090243
C17	H38	1.091854
C17	H39	1.090057
C17	C19	1.514453
C18	H41	1.092680
C18	H40	1.092831
C18	C20	1.521336
C19	C21	1.522536
C19	H43	1.092378
C19	H42	1.091793
C20	H44	1.089874
C20	H45	1.091455
C20	H46	1.091380
C21	H48	1.092084
C21	H49	1.089905
C21	H47	1.091347

Solvation input


CPCM Dielectric	-0.03478497Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-1968.78531525	Eh
Nuclear Repulsion	2465.08711082	Eh
Electronic Energy	-4433.87242607	Eh
One Electron Energy	-7609.67538457	Eh
Two Electron Energy	3175.80295849	Eh
Potential Energy	-3931.54781027	Eh
Kinetic Energy	1962.76249502	Eh
Virial Ratio	2.00306854
Dispersion correction	-0.028827967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.70691	9.49041	-1.21650
y	-20.10864	18.06248	-2.04615
z	17.47399	-14.29934	3.17465
μ [Debye]			10.08585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78531525	Eh
Final Single Point Energy	-1968.81414322
CPCM Dielectric	-0.03478497	Eh
Nuclear Repulsion	2465.08711082	Eh
Dispersion correction	-0.028827967	Eh

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