Phenothrin_RS_CONF30_octanol

Title:	Phenothrin_RS_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416964
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_RS_CONF30_octanol
O	-1.482650	1.709245	1.531524
O	-2.592730	1.628222	-0.401549
O	3.263917	0.817714	-0.351264
C	-3.616320	-1.157539	0.447178
C	-2.177276	-1.471280	0.160955
C	-2.551802	-0.281951	1.058953
C	-4.316416	-2.067549	1.429859
C	-4.536115	-0.671385	-0.647097
C	-1.554627	-1.277907	-1.161801
C	-2.247924	1.093832	0.625268
C	-0.737552	-2.137209	-1.783167
C	-0.162373	-1.801499	-3.126891
C	-0.313801	-3.472240	-1.253027
C	-0.892577	2.957688	1.148678
C	0.168181	2.740789	0.105974
C	1.228076	1.885721	0.394533
C	0.087169	3.346069	-1.141153
C	2.182352	1.619677	-0.576590
C	1.062832	3.093834	-2.095996
C	2.104350	2.221014	-1.827157
C	3.187273	-0.254978	0.494406
C	2.091578	-1.110319	0.520696
C	4.295613	-0.500817	1.292862
C	2.110898	-2.206507	1.371207
C	4.307065	-1.611045	2.124925
C	3.213673	-2.464043	2.174549
H	-1.776627	-2.298042	0.736577
H	-2.354387	-0.450729	2.111604
H	-5.150721	-1.554197	1.913033
H	-3.644680	-2.418522	2.214789
H	-4.716985	-2.946617	0.920822
H	-4.036325	-0.141776	-1.452146
H	-5.305615	-0.011323	-0.242453
H	-5.045496	-1.529649	-1.090138
H	-1.779502	-0.354329	-1.682976
H	-0.481163	-0.820953	-3.480779
H	-0.452986	-2.541550	-3.877584
H	0.930847	-1.808205	-3.096213
H	-0.647294	-4.268999	-1.923819
H	-0.698520	-3.700827	-0.261302
H	0.776268	-3.543254	-1.215072
H	-0.463315	3.350637	2.070027
H	-1.650899	3.663369	0.805165
H	1.300346	1.430786	1.375497
H	-0.739450	4.006517	-1.370445
H	1.000184	3.563101	-3.069243
H	2.856408	2.008064	-2.576500
H	1.228330	-0.932828	-0.109927
H	5.144558	0.170523	1.256925
H	1.254667	-2.868260	1.398466
H	5.174862	-1.802500	2.742836
H	3.220768	-3.323897	2.831397

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	1.432957
O1	C10	1.336292
O2	C10	1.207815
O3	C21	1.368101
O3	C18	1.365174
C4	C8	1.509903
C4	C5	1.500401
C4	C7	1.511263
C4	C6	1.508019
C5	H27	1.084157
C5	C9	1.474710
C5	C6	1.536611
C6	H28	1.084220
C6	C10	1.474179
C7	H30	1.091112
C7	H29	1.092269
C7	H31	1.091941
C8	H33	1.091581
C8	H32	1.085532
C8	H34	1.091958
C9	C11	1.338696
C9	H35	1.084061
C11	C13	1.497639
C11	C12	1.499709
C12	H37	1.093468
C12	H38	1.093671
C12	H36	1.090107
C13	H41	1.093039
C13	H40	1.088016
C13	H39	1.093620
C14	H43	1.091347
C14	H42	1.089752
C14	C15	1.503158
C15	C16	1.392043
C15	C17	1.388615
C16	H44	1.083734
C16	C18	1.387264
C17	C19	1.388260
C17	H45	1.082620
C18	C20	1.389823
C19	C20	1.385225
C19	H46	1.082287
C20	H47	1.082799
C21	C23	1.387943
C21	C22	1.390269
C22	C24	1.387577
C22	H48	1.083691
C23	H49	1.082911
C23	C25	1.387468
C24	C26	1.388451
C24	H50	1.082493
C25	H51	1.082377
C25	C26	1.387651
C26	H52	1.082058

Solvation input


CPCM Dielectric	-0.02411806Eh
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	-1117.86590182	Eh
Nuclear Repulsion	2367.57358790	Eh
Electronic Energy	-3485.43948972	Eh
One Electron Energy	-6224.91076904	Eh
Two Electron Energy	2739.47127932	Eh
Potential Energy	-2230.67031288	Eh
Kinetic Energy	1112.80441106	Eh
Virial Ratio	2.00454841
Dispersion correction	-0.028594668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.49802	15.53142	0.03339
y	-18.21664	17.36645	-0.85019
z	-5.03855	5.87475	0.83621
μ [Debye]			3.03229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86590182	Eh
Final Single Point Energy	-1117.89449649
CPCM Dielectric	-0.02411806	Eh
Nuclear Repulsion	2367.5735879	Eh
Dispersion correction	-0.028594668	Eh

Report data

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