piperophos_CONF1340_octanol

Title:	piperophos_CONF1340_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366862
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_CONF1340_octanol
S	-0.105766	-1.758186	0.089102
S	2.420715	-0.290187	-1.717463
P	1.526695	-0.469749	-0.020974
O	-1.204264	1.043413	-2.077965
O	0.908894	0.860553	0.612792
O	2.406151	-1.038793	1.191091
N	-2.463412	0.602378	-0.255573
C	-3.049788	-0.312850	0.726420
C	-4.575532	-0.273639	0.604169
C	-5.136706	1.140093	0.695115
C	-4.445263	2.050666	-0.310795
C	-2.933282	1.980004	-0.160495
C	-2.560088	-0.008177	2.137125
C	-1.607633	0.253534	-1.231156
C	-1.113755	-1.183664	-1.317082
C	1.656460	2.098729	0.618390
C	3.561151	-1.878207	1.006287
C	1.118048	3.063931	-0.412736
C	3.197391	-3.310300	0.682911
C	1.862763	4.388662	-0.350714
C	4.446434	-4.174871	0.610440
H	-2.736789	-1.325725	0.485095
H	-4.856972	-0.713496	-0.357456
H	-5.006063	-0.912193	1.379140
H	-6.213934	1.123192	0.516815
H	-4.999458	1.537667	1.704961
H	-4.765898	3.086810	-0.180317
H	-4.718498	1.759346	-1.329678
H	-2.633125	2.390468	0.808093
H	-2.442295	2.577501	-0.922586
H	-1.471198	0.005033	2.175738
H	-2.908169	-0.784034	2.820226
H	-2.920601	0.946598	2.519668
H	-0.525686	-1.279440	-2.227947
H	-1.935712	-1.898527	-1.387094
H	2.719925	1.908303	0.452232
H	1.549734	2.501264	1.626373
H	4.201136	-1.452195	0.229651
H	4.100151	-1.820906	1.952685
H	0.052217	3.227857	-0.236468
H	1.217128	2.627973	-1.408528
H	2.665696	-3.354487	-0.271245
H	2.518632	-3.697107	1.447092
H	2.928744	4.259943	-0.546973
H	1.476103	5.085226	-1.094347
H	1.761091	4.863114	0.626992
H	4.997566	-4.163274	1.552336
H	5.124095	-3.834918	-0.174669
H	4.188709	-5.211371	0.393827

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	2.082574
S1	C15	1.823039
S2	P3	1.926029
P3	O6	1.601985
P3	O5	1.597824
O4	C14	1.226255
O5	C16	1.446363
O6	C17	1.439720
N7	C12	1.458654
N7	C14	1.343805
N7	C8	1.464851
C8	C9	1.531136
C8	C13	1.524047
C8	H22	1.087254
C9	H24	1.092560
C9	H23	1.094260
C9	C10	1.523754
C10	H26	1.093934
C10	H25	1.092015
C10	C11	1.522856
C11	C12	1.521075
C11	H27	1.092440
C11	H28	1.094371
C12	H29	1.093955
C12	H30	1.085750
C13	H32	1.090753
C13	H31	1.089654
C13	H33	1.089910
C14	C15	1.522116
C15	H34	1.088427
C15	H35	1.091579
C16	H36	1.093082
C16	H37	1.090621
C16	C18	1.511530
C17	C19	1.512542
C17	H39	1.090630
C17	H38	1.092809
C18	H40	1.092675
C18	H41	1.091548
C18	C20	1.520973
C19	H43	1.092843
C19	H42	1.093191
C19	C21	1.520804
C20	H45	1.089815
C20	H44	1.091513
C20	H46	1.091490
C21	H48	1.091416
C21	H49	1.089805
C21	H47	1.091352

Solvation input


CPCM Dielectric	-0.03020112Eh
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	-1968.78665678	Eh
Nuclear Repulsion	2453.12782323	Eh
Electronic Energy	-4421.91448001	Eh
One Electron Energy	-7586.72837689	Eh
Two Electron Energy	3164.81389688	Eh
Potential Energy	-3931.56732777	Eh
Kinetic Energy	1962.78067099	Eh
Virial Ratio	2.00305994
Dispersion correction	-0.027622997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.29823	8.09390	-1.20433
y	7.80134	-8.37570	-0.57436
z	10.72019	-8.47067	2.24953
μ [Debye]			6.64800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78665678	Eh
Final Single Point Energy	-1968.81427978
CPCM Dielectric	-0.03020112	Eh
Nuclear Repulsion	2453.12782323	Eh
Dispersion correction	-0.027622997	Eh

Report data

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