Phenothrin_RR_CONF78_octanol

Title:	Phenothrin_RR_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417300
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_CONF78_octanol
O	0.436842	-2.826003	-1.184891
O	0.024810	-2.763878	1.008683
O	1.875180	1.975268	-0.904214
C	-2.973715	-3.096431	0.138829
C	-2.679421	-1.648184	0.315359
C	-1.766381	-2.498284	-0.562756
C	-4.093858	-3.515729	-0.783454
C	-2.802491	-4.023231	1.317616
C	-3.496905	-0.567782	-0.289235
C	-0.377720	-2.714814	-0.129220
C	-3.073301	0.683290	-0.491685
C	-3.974702	1.725660	-1.078804
C	-1.688503	1.150711	-0.165691
C	1.837064	-2.882670	-0.925430
C	2.376501	-1.581316	-0.397632
C	1.867084	-0.369168	-0.852068
C	3.408172	-1.582298	0.532403
C	2.390392	0.823035	-0.377451
C	3.937305	-0.381673	0.985803
C	3.437317	0.830093	0.536321
C	1.547238	3.033507	-0.106336
C	1.542631	4.282467	-0.716128
C	1.173078	2.899058	1.225766
C	1.159880	5.399337	0.010721
C	0.802619	4.028930	1.942666
C	0.792411	5.281042	1.344607
H	-2.228301	-1.402637	1.273524
H	-1.882421	-2.362866	-1.631956
H	-4.174838	-2.881162	-1.666038
H	-5.054277	-3.489176	-0.264338
H	-3.936782	-4.538820	-1.130632
H	-2.506173	-5.023367	0.994476
H	-3.753782	-4.119388	1.845394
H	-2.067067	-3.670589	2.036860
H	-4.517702	-0.816572	-0.565174
H	-4.966904	1.333620	-1.302642
H	-3.555333	2.132056	-2.003156
H	-4.092771	2.572142	-0.397029
H	-1.185265	1.514939	-1.065257
H	-1.063711	0.376971	0.278035
H	-1.720434	1.993776	0.529458
H	2.285598	-3.113313	-1.892593
H	2.077938	-3.704855	-0.248140
H	1.061518	-0.338853	-1.576308
H	3.799882	-2.520846	0.904986
H	4.746768	-0.387506	1.704337
H	3.857162	1.761568	0.894498
H	1.831879	4.373187	-1.755890
H	1.158814	1.930156	1.708162
H	1.154697	6.368752	-0.470996
H	0.512274	3.920792	2.979907
H	0.497777	6.154940	1.910473

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	1.425185
O1	C10	1.338027
O2	C10	1.207999
O3	C21	1.365293
O3	C18	1.367685
C4	C5	1.488352
C4	C8	1.509243
C4	C6	1.519097
C4	C7	1.510343
C5	C9	1.483605
C5	H27	1.087144
C5	C6	1.525581
C6	C10	1.470788
C6	H28	1.083970
C7	H31	1.091751
C7	H30	1.092058
C7	H29	1.090040
C8	H32	1.092015
C8	H33	1.092131
C8	H34	1.087436
C9	C11	1.336266
C9	H35	1.086308
C11	C12	1.497921
C11	C13	1.497471
C12	H38	1.093293
C12	H37	1.093369
C12	H36	1.090075
C13	H41	1.093165
C13	H40	1.089005
C13	H39	1.093220
C14	H43	1.092122
C14	H42	1.090772
C14	C15	1.504355
C15	C16	1.391158
C15	C17	1.388996
C16	H44	1.083688
C16	C18	1.385807
C17	H45	1.083110
C17	C19	1.388184
C18	C20	1.389633
C19	H46	1.082384
C19	C20	1.385785
C20	H47	1.082685
C21	C23	1.390168
C21	C22	1.389881
C22	C24	1.386437
C22	H48	1.083051
C23	C25	1.388451
C23	H49	1.082442
C24	H50	1.082517
C24	C26	1.388625
C25	C26	1.387647
C25	H51	1.082526
C26	H52	1.081994

Solvation input


CPCM Dielectric	-0.02419878Eh
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	-1117.86909652	Eh
Nuclear Repulsion	2304.37550482	Eh
Electronic Energy	-3422.24460133	Eh
One Electron Energy	-6098.54829345	Eh
Two Electron Energy	2676.30369212	Eh
Potential Energy	-2230.67503338	Eh
Kinetic Energy	1112.80593686	Eh
Virial Ratio	2.00454990
Dispersion correction	-0.027153794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.61117	22.43115	-0.18002
y	-3.85630	4.03241	0.17611
z	0.90063	-1.27388	-0.37325
μ [Debye]			1.14449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86909652	Eh
Final Single Point Energy	-1117.89625031
CPCM Dielectric	-0.02419878	Eh
Nuclear Repulsion	2304.37550482	Eh
Dispersion correction	-0.027153794	Eh

Report data

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