Phenothrin_RS_CONF53_octanol

Title:	Phenothrin_RS_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462275
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF53_octanol
O	-1.756400	1.093449	-0.388043
O	-3.864057	1.699143	-0.009560
O	3.297107	0.820911	-0.188681
C	-2.734424	-1.753772	-0.810807
C	-2.485161	-1.642048	0.653346
C	-3.367933	-0.603920	-0.047548
C	-3.715727	-2.806552	-1.273502
C	-1.616863	-1.533700	-1.801539
C	-1.151154	-1.331911	1.223006
C	-3.032857	0.827789	-0.146806
C	-0.964929	-0.751109	2.410999
C	0.406658	-0.534123	2.968800
C	-2.115050	-0.286047	3.260300
C	-1.355637	2.461230	-0.421410
C	0.100825	2.527732	-0.778478
C	1.005459	1.576942	-0.314687
C	0.555729	3.598736	-1.540037
C	2.350205	1.694244	-0.641610
C	1.905687	3.718645	-1.834926
C	2.809080	2.763245	-1.400009
C	3.041707	-0.515674	-0.063078
C	3.653082	-1.166393	1.000741
C	2.270930	-1.224721	-0.976603
C	3.487438	-2.534846	1.152949
C	2.103581	-2.591700	-0.803696
C	2.705860	-3.253004	0.258186
H	-3.082415	-2.304996	1.276186
H	-4.428591	-0.724928	0.140662
H	-4.515229	-2.968234	-0.549225
H	-3.209900	-3.762352	-1.426579
H	-4.178099	-2.521857	-2.220882
H	-0.827794	-0.875979	-1.448143
H	-2.003839	-1.117570	-2.733762
H	-1.155368	-2.494101	-2.041623
H	-0.281007	-1.645310	0.652662
H	1.184394	-0.935726	2.319265
H	0.510808	-1.008248	3.948978
H	0.608089	0.530016	3.120458
H	-2.696836	-1.127361	3.646068
H	-2.810089	0.346324	2.704146
H	-1.770766	0.287018	4.121465
H	-1.526886	2.917381	0.558366
H	-1.945973	3.018462	-1.151844
H	0.663886	0.753066	0.300441
H	-0.144984	4.340539	-1.903285
H	2.256623	4.555215	-2.425142
H	3.861540	2.842980	-1.641415
H	4.254756	-0.601444	1.701975
H	1.805791	-0.726838	-1.817916
H	3.965750	-3.037935	1.983504
H	1.499859	-3.142614	-1.513579
H	2.571656	-4.319341	0.383364

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.425675
O1	C10	1.325939
O2	C10	1.212018
O3	C18	1.365459
O3	C21	1.366552
C4	C5	1.489415
C4	C7	1.511750
C4	C8	1.509611
C4	C6	1.518571
C5	C9	1.483331
C5	H27	1.088183
C5	C6	1.532400
C6	H28	1.084002
C6	C10	1.473743
C7	H31	1.091956
C7	H30	1.092175
C7	H29	1.090835
C8	H32	1.086331
C8	H33	1.091767
C8	H34	1.092240
C9	H35	1.086585
C9	C11	1.335417
C11	C13	1.503454
C11	C12	1.496488
C12	H38	1.093602
C12	H36	1.089979
C12	H37	1.093796
C13	H41	1.090202
C13	H40	1.091916
C13	H39	1.093207
C14	H43	1.092034
C14	H42	1.094240
C14	C15	1.501067
C15	C17	1.390669
C15	C16	1.391929
C16	C18	1.388877
C16	H44	1.083433
C17	H45	1.083153
C17	C19	1.386984
C18	C20	1.388704
C19	H46	1.082294
C19	C20	1.384941
C20	H47	1.082731
C21	C22	1.388858
C21	C23	1.389738
C22	C24	1.386820
C22	H48	1.083009
C23	C25	1.387996
C23	H49	1.082612
C24	H50	1.082452
C24	C26	1.388242
C25	H51	1.082553
C25	C26	1.388401
C26	H52	1.082014

Solvation input


CPCM Dielectric	-0.02446439Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86255486	Eh
Nuclear Repulsion	2394.26766633	Eh
Electronic Energy	-3512.13022119	Eh
One Electron Energy	-6277.43956832	Eh
Two Electron Energy	2765.30934713	Eh
Potential Energy	-2230.65763537	Eh
Kinetic Energy	1112.79508051	Eh
Virial Ratio	2.00455383
Dispersion correction	-0.031573470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.56161	11.13233	0.57072
y	-13.07368	12.13777	-0.93592
z	5.77732	-5.81156	-0.03424
μ [Debye]			2.78769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86255486	Eh
Final Single Point Energy	-1117.89412833
CPCM Dielectric	-0.02446439	Eh
Nuclear Repulsion	2394.26766633	Eh
Dispersion correction	-0.031573470	Eh

Report data

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