Resmethrin_RR_CONF19_octanol

Title:	Resmethrin_RR_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409438
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_CONF19_octanol
O	1.935556	-2.187692	-0.746293
O	2.115221	-1.598420	1.402789
O	-2.371921	-2.172047	-0.882383
C	4.007174	0.671028	0.305641
C	2.613421	1.177307	0.431943
C	2.871688	-0.119415	-0.321542
C	4.933781	1.334172	-0.685553
C	4.720710	0.152358	1.529570
C	2.086554	2.353033	-0.305474
C	2.297992	-1.356958	0.231389
C	0.866705	2.386955	-0.849729
C	0.358013	3.592676	-1.576095
C	-0.065591	1.208372	-0.792489
C	1.074020	-3.291628	-0.419548
C	-0.333058	-2.822259	-0.296589
C	-1.005525	-2.291686	0.853369
C	-1.218373	-2.715803	-1.315528
C	-2.237005	-1.910952	0.439691
C	-3.375396	-1.241274	1.122845
C	-3.459258	0.225131	0.766937
C	-2.919770	1.187607	1.615116
C	-4.038165	0.636997	-0.431289
C	-2.955692	2.533613	1.276431
C	-4.072329	1.981455	-0.774539
C	-3.530550	2.934744	0.078272
H	2.169641	1.015828	1.412689
H	2.815779	-0.049985	-1.401813
H	5.717977	0.643459	-1.001686
H	5.421752	2.201996	-0.236474
H	4.413569	1.673394	-1.581834
H	5.426415	-0.637661	1.264852
H	4.044918	-0.241084	2.285432
H	5.292844	0.959786	1.991392
H	2.726429	3.228191	-0.379845
H	0.070441	3.340046	-2.600435
H	-0.541041	3.987468	-1.094791
H	1.097147	4.392903	-1.619965
H	-0.023708	0.690098	0.165180
H	-1.098836	1.512187	-0.962665
H	0.179509	0.476405	-1.567199
H	1.416445	-3.802626	0.480477
H	1.178530	-3.980436	-1.256533
H	-0.619495	-2.206191	1.856189
H	-1.167199	-2.986282	-2.359145
H	-3.237299	-1.354494	2.198656
H	-4.312224	-1.744728	0.868602
H	-2.465170	0.881635	2.550304
H	-4.471896	-0.096387	-1.101037
H	-2.532788	3.269137	1.949092
H	-4.526973	2.285849	-1.708930
H	-3.560183	3.983693	-0.187995

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	1.333170
O1	C14	1.437943
O2	C10	1.209912
O3	C17	1.346833
O3	C18	1.354346
C4	C5	1.488226
C4	C7	1.510240
C4	C8	1.508693
C4	C6	1.519042
C5	C9	1.484488
C5	H26	1.088521
C5	C6	1.521818
C6	C10	1.471860
C6	H27	1.083943
C7	H28	1.091782
C7	H30	1.090418
C7	H29	1.092202
C8	H32	1.087575
C8	H31	1.091891
C8	H33	1.092043
C9	H34	1.086680
C9	C11	1.336187
C11	C12	1.496709
C11	C13	1.503832
C12	H35	1.093523
C12	H37	1.090232
C12	H36	1.093532
C13	H39	1.090348
C13	H38	1.089721
C13	H40	1.093629
C14	H42	1.089001
C14	H41	1.090146
C14	C15	1.488387
C15	C17	1.354013
C15	C16	1.433919
C16	H43	1.077950
C16	C18	1.353747
C17	H44	1.079312
C18	C19	1.486977
C19	C20	1.511306
C19	H45	1.090531
C19	H46	1.093505
C20	C22	1.393023
C20	C21	1.391695
C21	C23	1.388427
C21	H47	1.083908
C22	C24	1.388004
C22	H48	1.083761
C23	C25	1.388147
C23	H49	1.082736
C24	C25	1.389090
C24	H50	1.082794
C25	H51	1.082622

Solvation input


CPCM Dielectric	-0.02292255Eh
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	-1079.75071068	Eh
Nuclear Repulsion	2228.29077691	Eh
Electronic Energy	-3308.04148760	Eh
One Electron Energy	-5896.09957341	Eh
Two Electron Energy	2588.05808581	Eh
Potential Energy	-2154.61543022	Eh
Kinetic Energy	1074.86471953	Eh
Virial Ratio	2.00454568
Dispersion correction	-0.028840292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.62618	-12.85470	-0.22851
y	16.14320	-15.90049	0.24271
z	-2.27125	1.49053	-0.78072
μ [Debye]			2.15776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75071068	Eh
Final Single Point Energy	-1079.77955098
CPCM Dielectric	-0.02292255	Eh
Nuclear Repulsion	2228.29077691	Eh
Dispersion correction	-0.028840292	Eh

Report data

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