piperophos_CONF1747_octanol

Title:	piperophos_CONF1747_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366830
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_CONF1747_octanol
S	0.079043	1.247067	0.445408
S	2.130190	1.564648	-2.256712
P	1.730461	0.572713	-0.662408
O	-1.503407	-0.594353	-2.131101
O	2.825162	0.541678	0.503228
O	1.504858	-0.972627	-0.973351
N	-2.774966	-0.405186	-0.267798
C	-3.230701	0.332022	0.914333
C	-3.138706	-0.566653	2.148940
C	-3.848167	-1.900013	1.962930
C	-3.332710	-2.592578	0.709594
C	-3.444840	-1.679846	-0.501311
C	-4.620624	0.920492	0.701726
C	-1.848744	0.037260	-1.137780
C	-1.184640	1.374103	-0.864997
C	3.755334	1.610177	0.764873
C	1.243339	-1.967197	0.034906
C	3.119740	2.790408	1.467935
C	0.829709	-3.245384	-0.657985
C	4.175967	3.812483	1.861642
C	0.574531	-4.349911	0.355432
H	-2.553966	1.165368	1.086084
H	-2.081623	-0.748857	2.365374
H	-3.545282	-0.024256	3.005528
H	-3.689942	-2.529418	2.841153
H	-4.929044	-1.748665	1.882683
H	-3.892665	-3.508894	0.510589
H	-2.286380	-2.883960	0.847885
H	-4.499064	-1.493543	-0.728872
H	-3.012057	-2.150547	-1.379143
H	-4.637771	1.565279	-0.178286
H	-4.899710	1.527854	1.563598
H	-5.391289	0.160066	0.574507
H	-1.876453	2.155748	-0.552105
H	-0.705497	1.720396	-1.780817
H	4.225175	1.919333	-0.172113
H	4.524150	1.158155	1.391919
H	2.147147	-2.123798	0.628643
H	0.451992	-1.618702	0.705357
H	2.587809	2.444121	2.357671
H	2.380884	3.261575	0.815245
H	1.615310	-3.554541	-1.351840
H	-0.069850	-3.064381	-1.250909
H	4.716073	4.188432	0.991004
H	3.719229	4.668620	2.358008
H	4.909244	3.387642	2.549273
H	0.265056	-5.268762	-0.142436
H	-0.213932	-4.076189	1.059039
H	1.470985	-4.577093	0.935126

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	2.099807
S1	C15	1.824882
S2	P3	1.919772
P3	O6	1.592375
P3	O5	1.599388
O4	C14	1.226735
O5	C16	1.440614
O6	C17	1.440189
N7	C14	1.345554
N7	C8	1.465812
N7	C12	1.458773
C8	H22	1.087168
C8	C13	1.524265
C8	C9	1.529815
C9	H23	1.094288
C9	C10	1.521770
C9	H24	1.092356
C10	H25	1.091999
C10	H26	1.094368
C10	C11	1.521905
C11	H28	1.094913
C11	C12	1.520508
C11	H27	1.092148
C12	H29	1.094478
C12	H30	1.086025
C13	H33	1.090118
C13	H32	1.090688
C13	H31	1.091085
C14	C15	1.517430
C15	H35	1.090056
C15	H34	1.089714
C16	H37	1.090224
C16	H36	1.092827
C16	C18	1.513678
C17	H39	1.094159
C17	H38	1.092665
C17	C19	1.511605
C18	H40	1.092930
C18	C20	1.521597
C18	H41	1.092662
C19	H43	1.092487
C19	H42	1.092786
C19	C21	1.520562
C20	H44	1.091358
C20	H45	1.089935
C20	H46	1.091339
C21	H48	1.091632
C21	H49	1.091461
C21	H47	1.089924

Solvation input


CPCM Dielectric	-0.03416919Eh
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	-1968.78849715	Eh
Nuclear Repulsion	2437.91468411	Eh
Electronic Energy	-4406.70318126	Eh
One Electron Energy	-7555.60955767	Eh
Two Electron Energy	3148.90637641	Eh
Potential Energy	-3931.55082306	Eh
Kinetic Energy	1962.76232591	Eh
Virial Ratio	2.00307025
Dispersion correction	-0.027287201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.75271	13.21263	-1.54008
y	-10.79315	10.69948	-0.09367
z	20.93481	-17.43666	3.49814
μ [Debye]			9.71805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78849715	Eh
Final Single Point Energy	-1968.81578435
CPCM Dielectric	-0.03416919	Eh
Nuclear Repulsion	2437.91468411	Eh
Dispersion correction	-0.027287201	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License