Resmethrin_RR_CONF115_octanol

Title:	Resmethrin_RR_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405328
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF115_octanol
O	1.581573	-1.899539	-0.333440
O	0.837657	-0.651543	-2.033002
O	-2.366163	-2.616601	1.291979
C	1.770423	1.605567	-0.002155
C	2.643531	1.549648	-1.210966
C	2.367963	0.275169	-0.446256
C	2.330345	2.167757	1.281622
C	0.292814	1.867016	-0.166507
C	4.012392	2.129940	-1.226239
C	1.516993	-0.773012	-1.039679
C	5.051999	1.619049	-1.890768
C	6.396951	2.278519	-1.868032
C	4.973964	0.362420	-2.701690
C	0.689822	-2.974365	-0.679312
C	-0.673961	-2.722899	-0.140039
C	-1.757145	-2.005795	-0.746175
C	-1.112034	-3.067540	1.094126
C	-2.754468	-1.968825	0.167650
C	-4.077963	-1.294689	0.191635
C	-4.027101	-0.041509	1.034959
C	-4.464729	-0.045626	2.354817
C	-3.485928	1.129751	0.510062
C	-4.366547	1.099789	3.135649
C	-3.387188	2.274827	1.286539
C	-3.827637	2.262553	2.604272
H	2.106014	1.614757	-2.154456
H	3.165745	-0.096408	0.187654
H	3.382400	1.921009	1.425267
H	1.780564	1.779840	2.141375
H	2.238871	3.256157	1.298636
H	-0.282613	1.363468	0.613015
H	-0.095177	1.546236	-1.131412
H	0.094900	2.937473	-0.077689
H	4.157570	3.053342	-0.671958
H	7.158710	1.599946	-1.474518
H	6.719284	2.550221	-2.876788
H	6.404569	3.182126	-1.258304
H	5.298445	0.547487	-3.729166
H	5.648256	-0.399799	-2.301371
H	3.973419	-0.064653	-2.742729
H	1.131333	-3.855335	-0.216030
H	0.677272	-3.132958	-1.758162
H	-1.785139	-1.572109	-1.732672
H	-0.656616	-3.617115	1.903805
H	-4.846501	-1.973885	0.569008
H	-4.349144	-1.046132	-0.835430
H	-4.887935	-0.949299	2.777777
H	-3.135993	1.145196	-0.516060
H	-4.711630	1.081917	4.161776
H	-2.965365	3.177352	0.862036
H	-3.752291	3.155257	3.212007

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	1.331168
O1	C14	1.438784
O2	C10	1.209522
O3	C17	1.347342
O3	C18	1.354441
C4	C7	1.509190
C4	C6	1.524545
C4	C5	1.492203
C4	C8	1.509535
C5	C6	1.511627
C5	H26	1.087813
C5	C9	1.486860
C6	C10	1.474783
C6	H27	1.084605
C7	H30	1.092370
C7	H28	1.090109
C7	H29	1.091748
C8	H32	1.088337
C8	H33	1.092216
C8	H31	1.091939
C9	H34	1.086727
C9	C11	1.335437
C11	C12	1.498103
C11	C13	1.497598
C12	H35	1.093431
C12	H37	1.090106
C12	H36	1.093302
C13	H38	1.093272
C13	H39	1.093573
C13	H40	1.088653
C14	H42	1.090517
C14	H41	1.088885
C14	C15	1.487936
C15	C16	1.433502
C15	C17	1.354197
C16	H43	1.077981
C16	C18	1.353180
C17	H44	1.079360
C18	C19	1.485488
C19	C20	1.511371
C19	H45	1.092872
C19	H46	1.090955
C20	C22	1.392923
C20	C21	1.390525
C21	H47	1.083800
C21	C23	1.389717
C22	H48	1.084260
C22	C24	1.387035
C23	C25	1.387374
C23	H49	1.082746
C24	H50	1.082908
C24	C25	1.389448
C25	H51	1.082561

Solvation input


CPCM Dielectric	-0.02381274Eh
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	-1079.75265782	Eh
Nuclear Repulsion	2146.02921145	Eh
Electronic Energy	-3225.78186927	Eh
One Electron Energy	-5731.53658385	Eh
Two Electron Energy	2505.75471458	Eh
Potential Energy	-2154.61603068	Eh
Kinetic Energy	1074.86337287	Eh
Virial Ratio	2.00454875
Dispersion correction	-0.025168932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.02092	-20.55420	0.46672
y	15.81423	-15.91309	-0.09887
z	-3.85559	4.41929	0.56370
μ [Debye]			1.87707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75265782	Eh
Final Single Point Energy	-1079.77782675
CPCM Dielectric	-0.02381274	Eh
Nuclear Repulsion	2146.02921145	Eh
Dispersion correction	-0.025168932	Eh

Report data

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