Resmethrin_RR_CONF365_octanol

Title:	Resmethrin_RR_CONF365_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409391
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_CONF365_octanol
O	1.823939	-2.026686	-0.342552
O	2.198517	-0.806376	1.494573
O	-2.463337	-1.133848	-0.918746
C	4.796424	0.139800	0.027366
C	3.689212	1.071629	-0.317242
C	3.486049	-0.429720	-0.488533
C	5.959293	0.007036	-0.926931
C	5.201187	-0.017072	1.472833
C	3.700434	1.955302	-1.510769
C	2.467230	-1.084837	0.348195
C	2.609612	2.299196	-2.201418
C	2.685846	3.214565	-3.384122
C	1.237691	1.795581	-1.869801
C	0.661420	-2.634848	0.243348
C	-0.550006	-1.813225	-0.019882
C	-0.915300	-0.549005	0.551563
C	-1.530291	-2.107021	-0.905660
C	-2.079768	-0.184064	-0.033337
C	-2.976899	0.984481	0.153627
C	-4.248163	0.608477	0.877203
C	-4.215395	0.321533	2.240138
C	-5.458644	0.513455	0.200471
C	-5.369675	-0.048128	2.913182
C	-6.617444	0.141656	0.871911
C	-6.576222	-0.140159	2.229493
H	3.163458	1.473939	0.545899
H	3.517597	-0.786895	-1.511403
H	5.655258	0.068636	-1.972227
H	6.461374	-0.952331	-0.786941
H	6.697072	0.792274	-0.748382
H	5.556964	-1.029078	1.676394
H	4.397033	0.204109	2.170209
H	6.022163	0.667884	1.695217
H	4.660978	2.359041	-1.819264
H	3.709708	3.511591	-3.611553
H	2.265684	2.739985	-4.275092
H	2.101123	4.122667	-3.214722
H	0.888644	1.092686	-2.631893
H	1.182929	1.290939	-0.907007
H	0.515691	2.615767	-1.855147
H	0.812885	-2.807175	1.309421
H	0.572747	-3.605911	-0.242176
H	-0.385747	0.011887	1.304484
H	-1.686194	-2.942631	-1.570836
H	-3.216133	1.434578	-0.813466
H	-2.428329	1.736562	0.723511
H	-3.276831	0.388009	2.779014
H	-5.499203	0.733888	-0.859866
H	-5.328358	-0.263942	3.973364
H	-7.552983	0.072714	0.331282
H	-7.478111	-0.429143	2.753900

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	1.333430
O1	C14	1.436868
O2	C10	1.209930
O3	C17	1.348263
O3	C18	1.353944
C4	C8	1.509244
C4	C6	1.519075
C4	C7	1.510157
C4	C5	1.487608
C5	C9	1.485096
C5	H26	1.087788
C5	C6	1.524685
C6	H27	1.083897
C6	C10	1.472170
C7	H28	1.090356
C7	H29	1.091818
C7	H30	1.092152
C8	H33	1.092072
C8	H32	1.087161
C8	H31	1.091866
C9	H34	1.086655
C9	C11	1.336096
C11	C12	1.497498
C11	C13	1.498588
C12	H35	1.090065
C12	H36	1.093430
C12	H37	1.093273
C13	H38	1.093928
C13	H39	1.088409
C13	H40	1.092796
C14	H41	1.090481
C14	C15	1.487248
C14	H42	1.089293
C15	C17	1.353469
C15	C16	1.434657
C16	C18	1.353246
C16	H43	1.077922
C17	H44	1.079356
C18	C19	1.485024
C19	H46	1.091477
C19	H45	1.093201
C19	C20	1.510316
C20	C21	1.393199
C20	C22	1.390057
C21	C23	1.386362
C21	H47	1.084301
C22	H48	1.083767
C22	C24	1.389922
C23	H49	1.082714
C23	C25	1.389840
C24	H50	1.082712
C24	C25	1.387137
C25	H51	1.082552

Solvation input


CPCM Dielectric	-0.02395833Eh
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	-1079.75236132	Eh
Nuclear Repulsion	2106.22849008	Eh
Electronic Energy	-3185.98085140	Eh
One Electron Energy	-5651.64104567	Eh
Two Electron Energy	2465.66019427	Eh
Potential Energy	-2154.61719228	Eh
Kinetic Energy	1074.86483096	Eh
Virial Ratio	2.00454711
Dispersion correction	-0.024211210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.18696	-20.10048	0.08647
y	11.83368	-11.70852	0.12515
z	-7.21508	6.28776	-0.92732
μ [Debye]			2.38855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75236132	Eh
Final Single Point Energy	-1079.77657253
CPCM Dielectric	-0.02395833	Eh
Nuclear Repulsion	2106.22849008	Eh
Dispersion correction	-0.024211210	Eh

Report data

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