piperophos_CONF1691_octanol

Title:	piperophos_CONF1691_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366840
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_CONF1691_octanol
S	-0.022146	1.313334	0.340409
S	2.305996	1.132506	-2.156556
P	1.700883	0.433485	-0.473258
O	-1.387770	-0.940957	-1.996467
O	2.664756	0.583576	0.794278
O	1.449088	-1.136120	-0.552655
N	-2.814388	-0.431912	-0.315685
C	-3.374995	0.497078	0.669330
C	-3.319478	-0.129290	2.064367
C	-3.936829	-1.520418	2.115325
C	-3.306975	-2.409331	1.052555
C	-3.410654	-1.762997	-0.319749
C	-4.774489	0.946514	0.266867
C	-1.816491	-0.142433	-1.170047
C	-1.161234	1.222329	-1.082392
C	3.652337	1.623899	0.927368
C	1.050526	-1.952808	0.565408
C	3.046603	2.967894	1.268217
C	0.656962	-3.316037	0.046215
C	4.133800	4.000063	1.523642
C	1.773395	-4.041330	-0.688850
H	-2.754321	1.388934	0.701785
H	-2.271617	-0.189290	2.373997
H	-3.814922	0.543124	2.768330
H	-3.797124	-1.950756	3.109130
H	-5.017605	-1.464442	1.953586
H	-3.794327	-3.386255	1.020709
H	-2.252970	-2.587505	1.289890
H	-4.461376	-1.685316	-0.615365
H	-2.917642	-2.369599	-1.073417
H	-5.132520	1.705968	0.962988
H	-5.501149	0.133948	0.267035
H	-4.766500	1.388037	-0.730724
H	-1.861244	2.049201	-0.971548
H	-0.597534	1.401187	-1.997833
H	4.243173	1.682440	0.010148
H	4.308661	1.281173	1.727552
H	1.886406	-2.031960	1.264811
H	0.212197	-1.483323	1.087361
H	2.411167	2.869324	2.151533
H	2.407997	3.307540	0.449088
H	-0.222261	-3.223831	-0.595787
H	0.344684	-3.899802	0.916067
H	4.769460	3.714706	2.363666
H	4.775099	4.131964	0.650952
H	3.696870	4.970508	1.757329
H	2.056816	-3.528788	-1.608677
H	1.461756	-5.049435	-0.964327
H	2.667166	-4.131533	-0.068038

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	2.098813
S1	C15	1.824874
S2	P3	1.920491
P3	O6	1.591655
P3	O5	1.599446
O4	C14	1.226545
O5	C16	1.440591
O6	C17	1.440797
N7	C14	1.345188
N7	C12	1.458539
N7	C8	1.465455
C8	H22	1.087059
C8	C9	1.530212
C8	C13	1.523992
C9	H24	1.092323
C9	H23	1.094296
C9	C10	1.522812
C10	C11	1.521960
C10	H25	1.091951
C10	H26	1.094244
C11	H28	1.094989
C11	C12	1.520433
C11	H27	1.092203
C12	H30	1.085837
C12	H29	1.094276
C13	H32	1.090091
C13	H33	1.090960
C13	H31	1.090661
C14	C15	1.516450
C15	H34	1.089044
C15	H35	1.089853
C16	C18	1.513081
C16	H36	1.092615
C16	H37	1.090191
C17	C19	1.510909
C17	H38	1.092760
C17	H39	1.093456
C18	C20	1.520727
C18	H40	1.092585
C18	H41	1.092771
C19	H42	1.092567
C19	H43	1.093134
C19	C21	1.520787
C20	H44	1.091390
C20	H46	1.089624
C20	H45	1.090986
C21	H47	1.090463
C21	H49	1.091957
C21	H48	1.090542

Solvation input


CPCM Dielectric	-0.03370608Eh
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	-1968.78812617	Eh
Nuclear Repulsion	2445.83136073	Eh
Electronic Energy	-4414.61948689	Eh
One Electron Energy	-7571.61621841	Eh
Two Electron Energy	3156.99673152	Eh
Potential Energy	-3931.56312875	Eh
Kinetic Energy	1962.77500259	Eh
Virial Ratio	2.00306358
Dispersion correction	-0.027635577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.65279	11.81533	-1.83746
y	-7.01544	7.49291	0.47746
z	17.52976	-14.24462	3.28514
μ [Debye]			9.64424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78812617	Eh
Final Single Point Energy	-1968.81576174
CPCM Dielectric	-0.03370608	Eh
Nuclear Repulsion	2445.83136073	Eh
Dispersion correction	-0.027635577	Eh

Report data

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