Resmethrin_RR_CONF241_octanol

Title:	Resmethrin_RR_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409429
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_CONF241_octanol
O	1.154510	-0.472978	1.103248
O	1.986011	-1.607992	-0.633432
O	-2.350104	-2.493120	-0.699123
C	2.621187	1.276392	-1.701913
C	3.860751	0.660319	-1.128463
C	2.584770	0.685132	-0.303162
C	2.501619	2.779763	-1.782073
C	1.941794	0.576031	-2.853543
C	5.021163	1.454214	-0.680763
C	1.896613	-0.583480	0.002470
C	6.311459	1.168757	-0.887610
C	7.388990	2.065462	-0.353965
C	6.816424	-0.030884	-1.630667
C	0.416622	-1.629259	1.534204
C	-0.851800	-1.791843	0.775700
C	-2.081941	-1.084961	0.985072
C	-1.081518	-2.627289	-0.263341
C	-2.956441	-1.550628	0.061911
C	-4.376598	-1.245647	-0.266378
C	-4.979219	-0.263804	0.700219
C	-5.802798	-0.698252	1.733672
C	-4.709407	1.097815	0.585055
C	-6.348791	0.208084	2.633474
C	-5.249363	2.005627	1.484791
C	-6.073430	1.562645	2.511525
H	4.090666	-0.316691	-1.539451
H	2.548471	1.418262	0.495386
H	1.454299	3.073280	-1.877546
H	3.031342	3.159230	-2.658530
H	2.902736	3.288793	-0.906487
H	0.861779	0.736927	-2.831111
H	2.120996	-0.496497	-2.871677
H	2.313209	0.983521	-3.796125
H	4.792827	2.354379	-0.117200
H	8.065602	1.516065	0.306610
H	8.006841	2.464066	-1.163312
H	6.986095	2.908814	0.207207
H	6.035771	-0.608757	-2.121162
H	7.534937	0.268174	-2.397894
H	7.351978	-0.704430	-0.955809
H	0.211955	-1.443598	2.587792
H	1.036487	-2.523994	1.467042
H	-2.276709	-0.335548	1.736184
H	-0.465967	-3.352194	-0.772833
H	-4.957294	-2.172595	-0.263956
H	-4.436710	-0.850713	-1.285902
H	-6.023606	-1.754567	1.834653
H	-4.071406	1.451167	-0.216931
H	-6.992456	-0.145616	3.429020
H	-5.030733	3.060892	1.380798
H	-6.500150	2.270274	3.210961

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	1.332156
O1	C14	1.437772
O2	C10	1.209127
O3	C17	1.348042
O3	C18	1.354662
C4	C7	1.510247
C4	C8	1.509414
C4	C6	1.519019
C4	C5	1.498302
C5	H26	1.084583
C5	C6	1.519824
C5	C9	1.475554
C6	C10	1.475245
C6	H27	1.084655
C7	H30	1.089338
C7	H28	1.091855
C7	H29	1.092144
C8	H33	1.091997
C8	H32	1.087547
C8	H31	1.092164
C9	C11	1.337586
C9	H34	1.086295
C11	C12	1.499977
C11	C13	1.498753
C12	H37	1.090175
C12	H35	1.093618
C12	H36	1.093466
C13	H38	1.088091
C13	H39	1.092856
C13	H40	1.093579
C14	C15	1.486828
C14	H41	1.089223
C14	H42	1.090548
C15	C16	1.434143
C15	C17	1.352903
C16	C18	1.354187
C16	H43	1.078760
C17	H44	1.078876
C18	C19	1.489172
C19	H46	1.094996
C19	H45	1.093822
C19	C20	1.503821
C20	C21	1.391062
C20	C22	1.392863
C21	C23	1.388955
C21	H47	1.083861
C22	H48	1.084013
C22	C24	1.387516
C23	C25	1.387635
C23	H49	1.082729
C24	H50	1.082681
C24	C25	1.389065
C25	H51	1.082608

Solvation input


CPCM Dielectric	-0.02407639Eh
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	-1079.75520484	Eh
Nuclear Repulsion	2044.48332054	Eh
Electronic Energy	-3124.23852539	Eh
One Electron Energy	-5528.16509456	Eh
Two Electron Energy	2403.92656918	Eh
Potential Energy	-2154.60299119	Eh
Kinetic Energy	1074.84778635	Eh
Virial Ratio	2.00456569
Dispersion correction	-0.021785908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.57282	-26.66980	-0.09698
y	14.04837	-13.20086	0.84751
z	-8.63386	9.07933	0.44548
μ [Debye]			2.44611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75520484	Eh
Final Single Point Energy	-1079.77699075
CPCM Dielectric	-0.02407639	Eh
Nuclear Repulsion	2044.48332054	Eh
Dispersion correction	-0.021785908	Eh

Report data

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