piperophos_CONF1589_octanol

Title:	piperophos_CONF1589_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366849
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_CONF1589_octanol
S	-0.486805	1.665789	-1.053709
S	1.880787	-0.211091	-2.666957
P	1.248913	0.497709	-0.996642
O	-1.541821	-1.797968	-1.530150
O	2.284567	1.525685	-0.352382
O	0.889018	-0.571631	0.140303
N	-2.677845	-0.602792	0.014868
C	-3.339369	0.621411	0.470026
C	-2.910592	0.937094	1.903613
C	-3.104810	-0.243436	2.847038
C	-2.422313	-1.483185	2.285886
C	-2.883470	-1.769188	0.864785
C	-4.852622	0.518085	0.308033
C	-1.961342	-0.722756	-1.115747
C	-1.625051	0.528261	-1.911174
C	2.082994	2.200650	0.907920
C	1.389026	-1.921525	0.146017
C	3.428738	2.630950	1.443997
C	2.827958	-2.008463	0.605722
C	4.360407	1.476868	1.778085
C	3.269773	-3.462088	0.695122
H	-3.009945	1.448907	-0.153616
H	-1.854158	1.221541	1.891605
H	-3.468461	1.809290	2.252561
H	-2.700627	0.000330	3.831761
H	-4.170636	-0.443088	2.993468
H	-2.630853	-2.357172	2.906656
H	-1.336668	-1.342835	2.287021
H	-3.941968	-2.046209	0.858544
H	-2.337525	-2.610115	0.447489
H	-5.117618	0.294498	-0.726568
H	-5.316454	1.469440	0.571327
H	-5.300135	-0.248523	0.940657
H	-2.502738	1.126342	-2.160946
H	-1.167039	0.221801	-2.850598
H	1.579726	1.541081	1.619321
H	1.446408	3.072541	0.740103
H	0.729133	-2.459031	0.828193
H	1.271922	-2.358797	-0.847869
H	3.229565	3.218985	2.343649
H	3.902707	3.312314	0.732736
H	2.934574	-1.524352	1.579723
H	3.472491	-1.471365	-0.095215
H	4.615040	0.887227	0.897024
H	5.295349	1.847686	2.199446
H	3.913219	0.806064	2.514342
H	4.309914	-3.535213	1.012590
H	3.184970	-3.965643	-0.269796
H	2.666760	-4.020321	1.413647

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	2.092937
S1	C15	1.823409
S2	P3	1.921357
P3	O5	1.595113
P3	O6	1.601767
O4	C14	1.226299
O5	C16	1.443804
O6	C17	1.439533
N7	C12	1.457779
N7	C14	1.343897
N7	C8	1.464055
C8	C13	1.525402
C8	C9	1.529273
C8	H22	1.087290
C9	H23	1.094124
C9	H24	1.092570
C9	C10	1.523621
C10	H25	1.092001
C10	H26	1.094206
C10	C11	1.522390
C11	H27	1.092107
C11	H28	1.094680
C11	C12	1.521181
C12	H30	1.085979
C12	H29	1.094165
C13	H32	1.090660
C13	H31	1.091152
C13	H33	1.090032
C14	C15	1.520144
C15	H34	1.091064
C15	H35	1.089133
C16	C18	1.511146
C16	H37	1.092519
C16	H36	1.092887
C17	C19	1.513080
C17	H39	1.092122
C17	H38	1.090750
C18	H40	1.093082
C18	C20	1.520371
C18	H41	1.093067
C19	H42	1.092890
C19	C21	1.521913
C19	H43	1.093256
C20	H46	1.091801
C20	H45	1.090490
C20	H44	1.090313
C21	H47	1.089966
C21	H49	1.091571
C21	H48	1.091708

Solvation input


CPCM Dielectric	-0.03206187Eh
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	-1968.78716099	Eh
Nuclear Repulsion	2479.69443096	Eh
Electronic Energy	-4448.48159195	Eh
One Electron Energy	-7639.22086309	Eh
Two Electron Energy	3190.73927114	Eh
Potential Energy	-3931.55117830	Eh
Kinetic Energy	1962.76401730	Eh
Virial Ratio	2.00306870
Dispersion correction	-0.028603177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.35778	1.72708	-1.63070
y	-6.34160	7.55096	1.20937
z	28.08773	-24.87257	3.21516
μ [Debye]			9.66518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78716099	Eh
Final Single Point Energy	-1968.81576417
CPCM Dielectric	-0.03206187	Eh
Nuclear Repulsion	2479.69443096	Eh
Dispersion correction	-0.028603177	Eh

Report data

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