piperophos_CONF1895_octanol

Title:	piperophos_CONF1895_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366815
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_CONF1895_octanol
S	-0.167203	-1.151381	-0.315506
S	2.346025	-0.668876	-2.300427
P	1.708996	-0.267832	-0.530444
O	-0.982936	1.595245	1.842781
O	1.559476	1.250777	-0.077881
O	2.609981	-0.719371	0.706023
N	-2.762104	0.511970	0.962194
C	-3.442031	-0.698970	0.493894
C	-3.971438	-0.479044	-0.925599
C	-4.819719	0.780256	-1.049097
C	-4.047519	1.982669	-0.523617
C	-3.560755	1.731422	0.895539
C	-4.523103	-1.141404	1.474105
C	-1.497397	0.565870	1.418479
C	-0.666444	-0.703404	1.390079
C	0.934299	2.244725	-0.909241
C	3.462999	-1.875492	0.676012
C	1.973360	3.078134	-1.627633
C	2.705316	-3.180350	0.804122
C	3.002802	3.706200	-0.699632
C	3.674403	-4.344648	0.946420
H	-2.719606	-1.510489	0.440960
H	-3.117663	-0.405122	-1.605848
H	-4.538539	-1.362594	-1.227502
H	-5.105903	0.932681	-2.091983
H	-5.751977	0.668540	-0.487124
H	-4.670057	2.880078	-0.529975
H	-3.187054	2.186178	-1.168555
H	-4.415756	1.638689	1.571938
H	-2.964264	2.565045	1.253790
H	-4.106037	-1.284159	2.472193
H	-4.943724	-2.094558	1.151406
H	-5.346777	-0.431772	1.553957
H	-1.184575	-1.570548	1.799114
H	0.218807	-0.549914	2.004170
H	0.340087	2.859725	-0.233596
H	0.245192	1.778492	-1.619527
H	4.062846	-1.861576	-0.237860
H	4.139407	-1.739647	1.520448
H	1.428609	3.860785	-2.162529
H	2.470565	2.471961	-2.388068
H	2.074220	-3.334795	-0.074322
H	2.042093	-3.135857	1.671935
H	3.669062	4.367013	-1.254953
H	2.528998	4.301233	0.083829
H	3.626184	2.954350	-0.214632
H	4.298668	-4.240041	1.835709
H	4.337402	-4.420936	0.082687
H	3.137496	-5.289381	1.031079

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	C15	1.832743
S1	P3	2.084941
S2	P3	1.923404
P3	O5	1.591648
P3	O6	1.595153
O4	C14	1.226505
O5	C16	1.438728
O6	C17	1.437065
N7	C14	1.345580
N7	C12	1.459229
N7	C8	1.465599
C8	C9	1.530882
C8	H22	1.087779
C8	C13	1.524886
C9	H23	1.094137
C9	H24	1.092433
C9	C10	1.523374
C10	H26	1.094257
C10	H25	1.092129
C10	C11	1.522570
C11	H27	1.092217
C11	H28	1.094423
C11	C12	1.521206
C12	H30	1.085851
C12	H29	1.094140
C13	H32	1.090669
C13	H31	1.091102
C13	H33	1.090134
C14	C15	1.517348
C15	H35	1.088272
C15	H34	1.089820
C16	H36	1.089867
C16	C18	1.513375
C16	H37	1.093960
C17	C19	1.514315
C17	H38	1.093239
C17	H39	1.090437
C18	H41	1.092209
C18	H40	1.093348
C18	C20	1.521645
C19	C21	1.521502
C19	H43	1.093135
C19	H42	1.092611
C20	H45	1.091955
C20	H46	1.090463
C20	H44	1.090393
C21	H47	1.091551
C21	H49	1.089934
C21	H48	1.091523

Solvation input


CPCM Dielectric	-0.02951951Eh
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	-1968.78832831	Eh
Nuclear Repulsion	2422.23606265	Eh
Electronic Energy	-4391.02439096	Eh
One Electron Energy	-7524.27942704	Eh
Two Electron Energy	3133.25503607	Eh
Potential Energy	-3931.55735697	Eh
Kinetic Energy	1962.76902866	Eh
Virial Ratio	2.00306674
Dispersion correction	-0.026582659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.59440	11.49822	-2.09618
y	0.91931	-2.03056	-1.11124
z	4.69807	-4.12761	0.57046
μ [Debye]			6.20233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78832831	Eh
Final Single Point Energy	-1968.81491097
CPCM Dielectric	-0.02951951	Eh
Nuclear Repulsion	2422.23606265	Eh
Dispersion correction	-0.026582659	Eh

Report data

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