Phenothrin_RR_CONF123_octanol

Title:	Phenothrin_RR_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417481
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF123_octanol
O	0.466893	-2.878321	0.202807
O	-0.219073	-1.253654	1.577436
O	2.859457	2.200664	0.109488
C	-3.107400	-2.045944	0.683994
C	-2.588229	-0.989394	-0.225891
C	-1.752282	-2.244277	0.030499
C	-4.187965	-2.976564	0.186032
C	-3.223694	-1.748740	2.159161
C	-3.131918	-0.716677	-1.578158
C	-0.459840	-2.059728	0.708617
C	-2.470661	-0.058728	-2.535187
C	-3.101497	0.232433	-3.861977
C	-1.069841	0.449140	-2.368282
C	1.843923	-2.590214	0.492167
C	2.275335	-1.391719	-0.304493
C	2.428156	-0.155607	0.308405
C	2.436722	-1.500163	-1.684451
C	2.700792	0.967791	-0.461987
C	2.740265	-0.378570	-2.438870
C	2.857087	0.866549	-1.834843
C	1.928527	2.666283	0.995681
C	0.588558	2.298272	0.948278
C	2.374588	3.582375	1.940028
C	-0.297956	2.845642	1.865487
C	1.473942	4.128549	2.842080
C	0.135591	3.759936	2.815076
H	-2.195936	-0.116975	0.290467
H	-1.736220	-2.966888	-0.777147
H	-5.174117	-2.522750	0.305111
H	-4.183369	-3.905895	0.758897
H	-4.068089	-3.240861	-0.864748
H	-4.230228	-1.386163	2.378020
H	-2.523928	-0.990368	2.501614
H	-3.064269	-2.649349	2.755666
H	-4.144756	-1.050822	-1.784625
H	-3.112022	1.307070	-4.064105
H	-4.128122	-0.129471	-3.920388
H	-2.534012	-0.227219	-4.675574
H	-0.571982	0.054805	-1.483198
H	-1.057213	1.540992	-2.299816
H	-0.460240	0.189802	-3.237319
H	2.383247	-3.484909	0.184457
H	2.003876	-2.449424	1.561903
H	2.316239	-0.066847	1.381970
H	2.325077	-2.462516	-2.169378
H	2.870474	-0.465386	-3.509801
H	3.072569	1.749559	-2.423294
H	0.226566	1.597312	0.206963
H	3.419739	3.864940	1.965083
H	-1.339752	2.553507	1.828444
H	1.826650	4.841629	3.576139
H	-0.562659	4.182380	3.525672

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	C10	1.335954
O1	C14	1.436296
O2	C10	1.209368
O3	C18	1.368113
O3	C21	1.367030
C4	C8	1.509295
C4	C5	1.487860
C4	C7	1.510510
C4	C6	1.517477
C5	C9	1.482767
C5	C6	1.529469
C5	H27	1.087030
C6	C10	1.471159
C6	H28	1.083843
C7	H29	1.092073
C7	H31	1.090120
C7	H30	1.091720
C8	H32	1.092004
C8	H33	1.087233
C8	H34	1.091939
C9	C11	1.336436
C9	H35	1.086334
C11	C13	1.499361
C11	C12	1.497698
C12	H38	1.093279
C12	H36	1.093532
C12	H37	1.090112
C13	H40	1.094069
C13	H39	1.089375
C13	H41	1.092746
C14	H43	1.090753
C14	H42	1.089052
C14	C15	1.502389
C15	C17	1.393589
C15	C16	1.388154
C16	H44	1.083026
C16	C18	1.389193
C17	C19	1.385373
C17	H45	1.083394
C18	C20	1.385428
C19	C20	1.388819
C19	H46	1.082305
C20	H47	1.082781
C21	C22	1.390394
C21	C23	1.389239
C22	C24	1.388090
C22	H48	1.082558
C23	H49	1.082964
C23	C25	1.386783
C24	C26	1.387666
C24	H50	1.082614
C25	H51	1.082464
C25	C26	1.388448
C26	H52	1.082108

Solvation input


CPCM Dielectric	-0.02400002Eh
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	-1117.86687440	Eh
Nuclear Repulsion	2350.88205298	Eh
Electronic Energy	-3468.74892738	Eh
One Electron Energy	-6191.58397227	Eh
Two Electron Energy	2722.83504490	Eh
Potential Energy	-2230.67456715	Eh
Kinetic Energy	1112.80769275	Eh
Virial Ratio	2.00454632
Dispersion correction	-0.028720493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.46090	22.93564	-0.52525
y	-5.74713	5.07020	-0.67693
z	-7.90940	6.98054	-0.92886
μ [Debye]			3.21205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8668744	Eh
Final Single Point Energy	-1117.89559489
CPCM Dielectric	-0.02400002	Eh
Nuclear Repulsion	2350.88205298	Eh
Dispersion correction	-0.028720493	Eh

Report data

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