piperophos_CONF1422_octanol

Title:	piperophos_CONF1422_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366858
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_CONF1422_octanol
S	-0.730763	2.041937	0.060262
S	1.883794	1.376853	-2.076064
P	1.055063	1.055222	-0.366011
O	-1.564252	-0.668143	-2.283208
O	1.832855	1.590119	0.927637
O	0.687223	-0.466413	-0.037407
N	-2.722882	-0.619358	-0.342225
C	-3.413355	0.096221	0.734180
C	-2.913988	-0.410455	2.087552
C	-3.016058	-1.924617	2.217090
C	-2.317987	-2.601197	1.045443
C	-2.836387	-2.072610	-0.284243
C	-4.927652	-0.005315	0.581626
C	-2.030080	-0.040593	-1.337678
C	-1.793770	1.461684	-1.303687
C	3.226619	1.956957	0.929290
C	1.255322	-1.620826	-0.684483
C	4.137209	0.751854	1.004505
C	2.035070	-2.455021	0.305765
C	5.592029	1.177690	1.127632
C	2.581990	-3.703556	-0.368552
H	-3.159780	1.151133	0.669123
H	-1.869246	-0.106762	2.203347
H	-3.477277	0.086692	2.880716
H	-2.571722	-2.245625	3.161774
H	-4.064982	-2.234925	2.250124
H	-2.466060	-3.683002	1.076353
H	-1.239293	-2.426366	1.105828
H	-3.882786	-2.361600	-0.420839
H	-2.282468	-2.504782	-1.112388
H	-5.305237	-1.020492	0.703613
H	-5.244296	0.355407	-0.398072
H	-5.413109	0.615699	1.335717
H	-2.719438	2.031184	-1.202473
H	-1.341235	1.751909	-2.250470
H	3.346186	2.590619	1.808614
H	3.448229	2.561964	0.046553
H	0.420313	-2.190225	-1.093608
H	1.884680	-1.310826	-1.521968
H	4.009024	0.138134	0.108703
H	3.855267	0.134289	1.860799
H	1.387675	-2.736744	1.140411
H	2.855982	-1.867515	0.722254
H	5.909589	1.774127	0.270380
H	5.760820	1.772890	2.026855
H	6.247412	0.308437	1.182201
H	1.780701	-4.320597	-0.779359
H	3.137989	-4.317904	0.339460
H	3.258552	-3.451737	-1.187371

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	2.084344
S1	C15	1.824016
S2	P3	1.927310
P3	O5	1.601437
P3	O6	1.599581
O4	C14	1.226720
O5	C16	1.441232
O6	C17	1.440178
N7	C12	1.458831
N7	C14	1.343827
N7	C8	1.465419
C8	C9	1.528955
C8	C13	1.525345
C8	H22	1.086909
C9	H23	1.094132
C9	H24	1.092501
C9	C10	1.523117
C10	C11	1.522439
C10	H25	1.092203
C10	H26	1.094360
C11	H28	1.094437
C11	H27	1.092329
C11	C12	1.521909
C12	H29	1.094132
C12	H30	1.086012
C13	H33	1.090862
C13	H32	1.090959
C13	H31	1.089970
C14	C15	1.521129
C15	H35	1.088768
C15	H34	1.091529
C16	H36	1.090429
C16	C18	1.512318
C16	H37	1.092872
C17	H39	1.092507
C17	H38	1.090339
C17	C19	1.511449
C18	H40	1.093410
C18	C20	1.520854
C18	H41	1.092757
C19	H43	1.092027
C19	H42	1.093216
C19	C21	1.520745
C20	H45	1.091492
C20	H46	1.090002
C20	H44	1.091541
C21	H49	1.091611
C21	H47	1.091589
C21	H48	1.089880

Solvation input


CPCM Dielectric	-0.02946906Eh
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	-1968.78559815	Eh
Nuclear Repulsion	2475.71371218	Eh
Electronic Energy	-4444.49931033	Eh
One Electron Energy	-7631.44028434	Eh
Two Electron Energy	3186.94097401	Eh
Potential Energy	-3931.54482077	Eh
Kinetic Energy	1962.75922262	Eh
Virial Ratio	2.00307036
Dispersion correction	-0.028711578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.43692	-2.18694	-0.75002
y	-21.67798	21.02268	-0.65531
z	15.46279	-13.04843	2.41436
μ [Debye]			6.63847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78559815	Eh
Final Single Point Energy	-1968.81430972
CPCM Dielectric	-0.02946906	Eh
Nuclear Repulsion	2475.71371218	Eh
Dispersion correction	-0.028711578	Eh

Report data

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