piperophos_CONF1777_octanol

Title:	piperophos_CONF1777_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366825
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_CONF1777_octanol
S	-0.528626	-1.848791	-0.219323
S	1.965374	-1.292398	-2.210699
P	1.181942	-0.718858	-0.547221
O	-0.648799	0.756817	2.374539
O	0.648375	0.778316	-0.431613
O	2.089209	-0.835915	0.764930
N	-2.471101	0.577232	1.047702
C	-3.453094	-0.212414	0.299783
C	-3.589928	0.345117	-1.117443
C	-3.877845	1.840633	-1.132501
C	-2.833291	2.583441	-0.310982
C	-2.739000	2.010004	1.095083
C	-4.781510	-0.287546	1.045332
C	-1.385225	0.080323	1.664199
C	-1.039848	-1.387421	1.475510
C	1.464266	1.915068	-0.068602
C	2.945549	-1.975818	0.988108
C	2.493333	2.274657	-1.116751
C	4.388748	-1.646632	0.681448
C	1.902981	2.565270	-2.486594
C	4.951699	-0.501822	1.509090
H	-3.085572	-1.231425	0.210881
H	-2.656520	0.151415	-1.654203
H	-4.374431	-0.207871	-1.639175
H	-3.886403	2.205680	-2.161635
H	-4.874464	2.040831	-0.727106
H	-3.074003	3.646713	-0.243785
H	-1.854979	2.507347	-0.796123
H	-3.672915	2.188610	1.636359
H	-1.950830	2.498869	1.660185
H	-4.640233	-0.691451	2.049012
H	-5.462374	-0.953556	0.513841
H	-5.277377	0.678425	1.140028
H	-1.877603	-2.049131	1.703851
H	-0.240210	-1.638916	2.168761
H	1.932989	1.735499	0.899855
H	0.748497	2.727595	0.056463
H	2.818644	-2.237898	2.039442
H	2.608917	-2.828363	0.392712
H	3.252799	1.491361	-1.187882
H	3.010304	3.161277	-0.738957
H	4.496352	-1.436269	-0.385168
H	4.961944	-2.557919	0.874063
H	1.129808	3.334475	-2.431865
H	2.672647	2.923025	-3.171240
H	1.460360	1.675393	-2.934162
H	4.447033	0.442309	1.300538
H	6.010391	-0.355117	1.293194
H	4.859179	-0.698441	2.578861

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	1.829390
S1	P3	2.076128
S2	P3	1.926103
P3	O6	1.599555
P3	O5	1.593609
O4	C14	1.226601
O5	C16	1.445566
O6	C17	1.443089
N7	C12	1.458373
N7	C14	1.343917
N7	C8	1.465344
C8	H22	1.086904
C8	C9	1.529083
C8	C13	1.525181
C9	H24	1.092449
C9	H23	1.094021
C9	C10	1.523053
C10	C11	1.522416
C10	H25	1.091993
C10	H26	1.094383
C11	H27	1.092248
C11	H28	1.094644
C11	C12	1.521427
C12	H30	1.086067
C12	H29	1.094110
C13	H32	1.090701
C13	H31	1.091088
C13	H33	1.089932
C14	C15	1.519592
C15	H35	1.087781
C15	H34	1.091711
C16	C18	1.512250
C16	H36	1.090805
C16	H37	1.090031
C17	H38	1.090914
C17	H39	1.093001
C17	C19	1.511697
C18	H41	1.093655
C18	C20	1.519685
C18	H40	1.093344
C19	H43	1.093663
C19	H42	1.092475
C19	C21	1.520689
C20	H45	1.090465
C20	H44	1.092002
C20	H46	1.090005
C21	H47	1.090672
C21	H49	1.091618
C21	H48	1.090395

Solvation input


CPCM Dielectric	-0.02912440Eh
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	-1968.78678051	Eh
Nuclear Repulsion	2496.20838985	Eh
Electronic Energy	-4464.99517036	Eh
One Electron Energy	-7672.57701058	Eh
Two Electron Energy	3207.58184021	Eh
Potential Energy	-3931.54867849	Eh
Kinetic Energy	1962.76189798	Eh
Virial Ratio	2.00306959
Dispersion correction	-0.029676378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.32116	3.03560	-1.28556
y	15.94114	-15.81054	0.13060
z	3.19165	-2.29877	0.89287
μ [Debye]			3.99227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78678051	Eh
Final Single Point Energy	-1968.81645689
CPCM Dielectric	-0.0291244	Eh
Nuclear Repulsion	2496.20838985	Eh
Dispersion correction	-0.029676378	Eh

Report data

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