Phenothrin_RS_CONF44_octanol

Title:	Phenothrin_RS_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405963
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_CONF44_octanol
O	-1.750762	1.778102	-1.080420
O	-1.482401	-0.343822	-1.742430
O	3.506187	1.322301	-0.458295
C	-3.735377	-0.914472	0.349318
C	-2.459533	-1.093785	1.110396
C	-2.670289	0.166421	0.282652
C	-4.969426	-0.548237	1.137708
C	-4.029223	-1.795867	-0.837751
C	-1.456309	-2.137142	0.782652
C	-1.909507	0.458978	-0.946085
C	-1.337098	-3.287860	1.452226
C	-0.278613	-4.286712	1.097038
C	-2.218492	-3.685035	2.596976
C	-0.994172	2.297091	-2.182773
C	0.360063	2.738162	-1.707210
C	1.299272	1.790846	-1.307803
C	0.675956	4.089999	-1.643572
C	2.532161	2.205734	-0.826253
C	1.922725	4.492365	-1.184499
C	2.852074	3.556327	-0.762277
C	3.200230	0.181015	0.229545
C	3.980874	-0.935409	-0.039349
C	2.209503	0.132419	1.203841
C	3.770666	-2.105676	0.674771
C	2.003376	-1.049114	1.902048
C	2.779427	-2.171348	1.644525
H	-2.544964	-0.883904	2.172519
H	-2.888876	1.052790	0.866476
H	-5.473172	-1.446625	1.501140
H	-5.682323	0.002320	0.520257
H	-4.732158	0.071093	2.003680
H	-4.676798	-1.283563	-1.552218
H	-4.558867	-2.689331	-0.500347
H	-3.141742	-2.128106	-1.369243
H	-0.770945	-1.953677	-0.036233
H	0.366553	-4.497567	1.954095
H	0.352792	-3.948345	0.275733
H	-0.724528	-5.242266	0.807824
H	-3.050200	-3.002361	2.762629
H	-1.645057	-3.746092	3.526429
H	-2.637968	-4.680591	2.430825
H	-1.561743	3.146571	-2.561678
H	-0.916011	1.561057	-2.982714
H	1.070730	0.734236	-1.381935
H	-0.051606	4.830070	-1.953193
H	2.168385	5.545439	-1.139859
H	3.821161	3.865288	-0.390876
H	4.752637	-0.882497	-0.797475
H	1.604085	1.001604	1.428366
H	4.385327	-2.971616	0.464696
H	1.232787	-1.084245	2.661338
H	2.616671	-3.086427	2.198231

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	1.335415
O1	C14	1.434211
O2	C10	1.208748
O3	C21	1.367211
O3	C18	1.365494
C4	C6	1.518943
C4	C7	1.509491
C4	C5	1.496386
C4	C8	1.507427
C5	C9	1.484072
C5	C6	1.522399
C5	H27	1.086027
C6	H28	1.083642
C6	C10	1.474508
C7	H31	1.090767
C7	H30	1.092054
C7	H29	1.092220
C8	H34	1.086503
C8	H32	1.091912
C8	H33	1.092082
C9	H35	1.083492
C9	C11	1.336672
C11	C13	1.498351
C11	C12	1.498084
C12	H38	1.093420
C12	H37	1.089819
C12	H36	1.093273
C13	H40	1.093818
C13	H39	1.088679
C13	H41	1.093022
C14	H43	1.089844
C14	H42	1.089643
C14	C15	1.501551
C15	C17	1.389713
C15	C16	1.392497
C16	H44	1.083583
C16	C18	1.387097
C17	H45	1.083013
C17	C19	1.388193
C18	C20	1.389438
C19	H46	1.082269
C19	C20	1.384965
C20	H47	1.082832
C21	C23	1.390379
C21	C22	1.388565
C22	H48	1.083131
C22	C24	1.386968
C23	C25	1.387805
C23	H49	1.082786
C24	H50	1.082493
C24	C26	1.388269
C25	C26	1.388518
C25	H51	1.082388
C26	H52	1.081873

Solvation input


CPCM Dielectric	-0.02385747Eh
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	-1117.86555002	Eh
Nuclear Repulsion	2313.66316678	Eh
Electronic Energy	-3431.52871680	Eh
One Electron Energy	-6117.21899987	Eh
Two Electron Energy	2685.69028307	Eh
Potential Energy	-2230.66627514	Eh
Kinetic Energy	1112.80072512	Eh
Virial Ratio	2.00455142
Dispersion correction	-0.027189062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.26931	20.36640	-0.90291
y	-20.28983	20.62273	0.33290
z	10.54482	-9.64760	0.89722
μ [Debye]			3.34425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86555002	Eh
Final Single Point Energy	-1117.89273908
CPCM Dielectric	-0.02385747	Eh
Nuclear Repulsion	2313.66316678	Eh
Dispersion correction	-0.027189062	Eh

Report data

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