Resmethrin_RR_CONF2_octanol

Title:	Resmethrin_RR_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409436
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_CONF2_octanol
O	1.914981	-2.241873	-0.804040
O	1.926810	-1.697211	1.364268
O	-2.302684	-2.021957	-1.031945
C	3.570763	0.814294	0.504706
C	2.124086	1.142695	0.361874
C	2.676573	-0.124874	-0.279901
C	4.570209	1.573466	-0.335949
C	4.112456	0.433527	1.860825
C	1.629628	2.254955	-0.489797
C	2.162026	-1.413514	0.212557
C	0.590174	2.181644	-1.325856
C	0.165690	3.361001	-2.146118
C	-0.222507	0.938323	-1.528278
C	1.055712	-3.371721	-0.559906
C	-0.351459	-2.900358	-0.443627
C	-1.054055	-2.487547	0.734763
C	-1.168439	-2.594451	-1.479998
C	-2.227044	-1.955451	0.319084
C	-3.310643	-1.230915	1.032081
C	-3.121466	0.264711	0.909067
C	-3.919795	1.025608	0.063130
C	-2.097367	0.896036	1.612690
C	-3.704094	2.392342	-0.074417
C	-1.878420	2.257972	1.477064
C	-2.682845	3.012341	0.630588
H	1.534337	0.949096	1.256183
H	2.797954	-0.079806	-1.356125
H	4.847098	2.513027	0.146922
H	4.188193	1.810927	-1.329192
H	5.483454	0.989293	-0.466072
H	4.938612	-0.274931	1.771243
H	3.363313	-0.005377	2.514903
H	4.499908	1.324341	2.359781
H	2.156472	3.201717	-0.399955
H	0.183166	3.121694	-3.212987
H	-0.862962	3.649330	-1.912925
H	0.804648	4.229501	-1.985990
H	-1.287261	1.178431	-1.568830
H	0.022607	0.464586	-2.483584
H	-0.078239	0.199992	-0.742894
H	1.378620	-3.929613	0.319358
H	1.188271	-4.010223	-1.431569
H	-0.720131	-2.567245	1.756844
H	-1.071962	-2.718430	-2.548005
H	-3.283326	-1.526661	2.082304
H	-4.289510	-1.521402	0.643790
H	-4.719125	0.549791	-0.493009
H	-1.460273	0.314558	2.269957
H	-4.335880	2.971759	-0.735897
H	-1.077194	2.731752	2.030284
H	-2.513647	4.076287	0.523803

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	1.334421
O1	C14	1.440313
O2	C10	1.209235
O3	C18	1.354778
O3	C17	1.347224
C4	C8	1.509130
C4	C6	1.515658
C4	C5	1.490343
C4	C7	1.510608
C5	H26	1.088611
C5	C9	1.485582
C5	C6	1.524417
C6	C10	1.472368
C6	H27	1.083985
C7	H30	1.091882
C7	H28	1.092065
C7	H29	1.090347
C8	H31	1.092003
C8	H32	1.087046
C8	H33	1.092074
C9	C11	1.335977
C9	H34	1.087196
C11	C12	1.497965
C11	C13	1.499090
C12	H37	1.090046
C12	H35	1.093519
C12	H36	1.093452
C13	H39	1.094128
C13	H38	1.092244
C13	H40	1.087554
C14	H41	1.090238
C14	H42	1.088601
C14	C15	1.488568
C15	C17	1.354659
C15	C16	1.432710
C16	H43	1.078196
C16	C18	1.353447
C17	H44	1.079499
C18	C19	1.485767
C19	H46	1.092398
C19	C20	1.512553
C19	H45	1.091412
C20	C21	1.389929
C20	C22	1.393713
C21	C23	1.390470
C21	H47	1.083799
C22	H48	1.084438
C22	C24	1.386074
C23	H49	1.082790
C23	C25	1.387220
C24	H50	1.082813
C24	C25	1.390214
C25	H51	1.082595

Solvation input


CPCM Dielectric	-0.02312296Eh
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	-1079.74994417	Eh
Nuclear Repulsion	2278.37638843	Eh
Electronic Energy	-3358.12633261	Eh
One Electron Energy	-5996.33728011	Eh
Two Electron Energy	2638.21094750	Eh
Potential Energy	-2154.61640109	Eh
Kinetic Energy	1074.86645691	Eh
Virial Ratio	2.00454334
Dispersion correction	-0.031088072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.03061	-11.21114	-0.18053
y	16.45449	-16.14694	0.30755
z	-2.96559	2.14287	-0.82273
μ [Debye]			2.27921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74994417	Eh
Final Single Point Energy	-1079.78103225
CPCM Dielectric	-0.02312296	Eh
Nuclear Repulsion	2278.37638843	Eh
Dispersion correction	-0.031088072	Eh

Report data

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