piperophos_CONF1176_octanol

Title:	piperophos_CONF1176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366872
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_CONF1176_octanol
S	-0.381296	-1.847736	-0.233870
S	2.083076	-0.400519	-2.123750
P	1.309128	-0.633720	-0.376329
O	-1.367042	1.239223	-1.918871
O	0.845941	0.687149	0.389358
O	2.224219	-1.337235	0.731736
N	-2.619997	0.630440	-0.139142
C	-3.255567	-0.369400	0.721466
C	-4.775339	-0.183174	0.671538
C	-5.203724	1.243337	0.994407
C	-4.464066	2.233603	0.103859
C	-2.960727	2.012304	0.178523
C	-2.698289	-0.323557	2.140705
C	-1.822186	0.365446	-1.188777
C	-1.451312	-1.078406	-1.492864
C	1.366744	1.996223	0.094861
C	2.994624	-2.522595	0.450183
C	2.735899	2.215869	0.703748
C	4.286268	-2.476400	1.233126
C	3.196536	3.650243	0.490868
C	5.189855	-1.312412	0.857139
H	-3.042124	-1.358320	0.322518
H	-5.123981	-0.446269	-0.332029
H	-5.239334	-0.892951	1.360498
H	-6.283257	1.344830	0.863575
H	-4.999737	1.471927	2.044751
H	-4.685058	3.261778	0.398741
H	-4.791735	2.122437	-0.934232
H	-2.597929	2.244638	1.184302
H	-2.437515	2.673844	-0.505284
H	-2.963460	0.588069	2.676239
H	-1.611269	-0.403905	2.132368
H	-3.091028	-1.163900	2.714670
H	-0.935874	-1.100289	-2.451986
H	-2.320819	-1.731806	-1.577908
H	0.633190	2.686497	0.515006
H	1.388712	2.150100	-0.987318
H	2.398078	-3.393071	0.731826
H	3.203480	-2.587172	-0.621255
H	3.455248	1.527989	0.249900
H	2.702167	1.987140	1.772443
H	4.797520	-3.422863	1.037272
H	4.070747	-2.462595	2.304821
H	3.253411	3.899764	-0.571307
H	2.516058	4.362198	0.962637
H	4.187598	3.808724	0.918107
H	5.386644	-1.291057	-0.216725
H	6.151531	-1.390256	1.365961
H	4.754532	-0.351034	1.133713

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	2.086064
S1	C15	1.822599
S2	P3	1.925320
P3	O6	1.600042
P3	O5	1.595467
O4	C14	1.226246
O5	C16	1.439319
O6	C17	1.441483
N7	C12	1.458272
N7	C14	1.344789
N7	C8	1.464334
C8	C9	1.531953
C8	C13	1.525418
C8	H22	1.087511
C9	H24	1.092584
C9	H23	1.094494
C9	C10	1.524038
C10	H26	1.094115
C10	H25	1.092158
C10	C11	1.523416
C11	C12	1.521373
C11	H28	1.094238
C11	H27	1.092216
C12	H29	1.094163
C12	H30	1.085808
C13	H31	1.090034
C13	H33	1.090805
C13	H32	1.090017
C14	C15	1.521422
C15	H34	1.089069
C15	H35	1.090966
C16	H37	1.093285
C16	H36	1.091376
C16	C18	1.514455
C17	H38	1.092208
C17	H39	1.093513
C17	C19	1.511118
C18	C20	1.521490
C18	H41	1.093418
C18	H40	1.093901
C19	H42	1.093403
C19	H43	1.093238
C19	C21	1.520758
C20	H46	1.090804
C20	H45	1.092015
C20	H44	1.092571
C21	H49	1.090984
C21	H48	1.090770
C21	H47	1.091955

Solvation input


CPCM Dielectric	-0.02935983Eh
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	-1968.78769528	Eh
Nuclear Repulsion	2449.50427442	Eh
Electronic Energy	-4418.29196970	Eh
One Electron Energy	-7579.40765957	Eh
Two Electron Energy	3161.11568987	Eh
Potential Energy	-3931.55033998	Eh
Kinetic Energy	1962.76264470	Eh
Virial Ratio	2.00306968
Dispersion correction	-0.027512272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.50119	1.19001	-1.31117
y	11.72255	-12.46378	-0.74123
z	16.85119	-14.66348	2.18771
μ [Debye]			6.75117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78769528	Eh
Final Single Point Energy	-1968.81520755
CPCM Dielectric	-0.02935983	Eh
Nuclear Repulsion	2449.50427442	Eh
Dispersion correction	-0.027512272	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License