piperophos_CONF1705_octanol

Title:	piperophos_CONF1705_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366837
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_CONF1705_octanol
S	0.298568	0.891595	0.844282
S	1.827610	2.518451	-1.745311
P	1.652696	0.878229	-0.758664
O	-1.874793	0.790375	-1.967150
O	2.956661	0.359040	0.007502
O	1.277668	-0.349068	-1.702282
N	-2.762395	-0.165925	-0.116861
C	-2.911467	-0.274756	1.336444
C	-2.623608	-1.712387	1.773147
C	-3.454984	-2.737201	1.014071
C	-3.281565	-2.544921	-0.485708
C	-3.563144	-1.107006	-0.893499
C	-4.271937	0.236330	1.795256
C	-1.977521	0.728277	-0.746893
C	-1.157750	1.690423	0.093528
C	3.996040	1.222104	0.505347
C	0.680099	-1.596961	-1.307504
C	3.671391	1.806680	1.862343
C	1.595508	-2.511496	-0.520700
C	3.425934	0.766170	2.943323
C	0.904785	-3.847431	-0.284464
H	-2.161378	0.350955	1.813614
H	-1.560361	-1.914433	1.606782
H	-2.793723	-1.792284	2.849188
H	-3.154996	-3.746050	1.305486
H	-4.511988	-2.642012	1.280257
H	-3.952774	-3.203099	-1.041769
H	-2.261191	-2.810179	-0.780124
H	-4.623511	-0.879180	-0.747721
H	-3.352780	-0.962017	-1.949033
H	-4.423496	1.268440	1.475368
H	-4.325701	0.214847	2.884411
H	-5.103482	-0.356869	1.414626
H	-1.715768	2.135753	0.916922
H	-0.817267	2.506970	-0.543054
H	4.190220	2.012994	-0.222254
H	4.882056	0.588756	0.558158
H	-0.233431	-1.406067	-0.740106
H	0.390403	-2.066377	-2.248330
H	2.818844	2.486053	1.782808
H	4.527122	2.428390	2.138915
H	1.848393	-2.061692	0.442190
H	2.531804	-2.661963	-1.063274
H	3.213608	1.245484	3.899667
H	2.577472	0.120427	2.712400
H	4.298994	0.125913	3.083503
H	1.537971	-4.515801	0.298813
H	0.670605	-4.351575	-1.223870
H	-0.030009	-3.721041	0.266061

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	2.098399
S1	C15	1.822805
S2	P3	1.922081
P3	O5	1.599029
P3	O6	1.592896
O4	C14	1.226147
O5	C16	1.439805
O6	C17	1.438810
N7	C14	1.346315
N7	C8	1.464979
N7	C12	1.459452
C8	C13	1.524007
C8	H22	1.087124
C8	C9	1.529822
C9	C10	1.522375
C9	H24	1.092331
C9	H23	1.094986
C10	H26	1.094154
C10	H25	1.092104
C10	C11	1.521967
C11	H28	1.094626
C11	C12	1.520914
C11	H27	1.092210
C12	H30	1.086014
C12	H29	1.094319
C13	H33	1.090060
C13	H31	1.091123
C13	H32	1.090693
C14	C15	1.517912
C15	H34	1.089808
C15	H35	1.089915
C16	H36	1.092070
C16	H37	1.090387
C16	C18	1.512800
C17	H38	1.092208
C17	H39	1.090609
C17	C19	1.514400
C18	C20	1.520338
C18	H41	1.093294
C18	H40	1.093028
C19	C21	1.522376
C19	H43	1.092555
C19	H42	1.092443
C20	H44	1.090604
C20	H46	1.091702
C20	H45	1.090962
C21	H49	1.092196
C21	H47	1.089888
C21	H48	1.091552

Solvation input


CPCM Dielectric	-0.03468699Eh
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	-1968.78513564	Eh
Nuclear Repulsion	2483.54933159	Eh
Electronic Energy	-4452.33446722	Eh
One Electron Energy	-7646.51877438	Eh
Two Electron Energy	3194.18430716	Eh
Potential Energy	-3931.54857078	Eh
Kinetic Energy	1962.76343514	Eh
Virial Ratio	2.00306797
Dispersion correction	-0.029440371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.27302	11.19928	-1.07374
y	-23.34311	21.37057	-1.97255
z	20.08744	-16.78690	3.30054
μ [Debye]			10.14730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78513564	Eh
Final Single Point Energy	-1968.81457601
CPCM Dielectric	-0.03468699	Eh
Nuclear Repulsion	2483.54933159	Eh
Dispersion correction	-0.029440371	Eh

Report data

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