Resmethrin_RR_CONF154_octanol

Title:	Resmethrin_RR_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416264
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_CONF154_octanol
O	1.740590	-1.805533	-0.100633
O	2.443926	-0.379600	1.470510
O	-1.938096	0.168157	1.424883
C	4.940975	-0.084907	-0.402658
C	3.992994	1.032285	-0.667205
C	3.479671	-0.398553	-0.687467
C	5.900598	-0.505523	-1.490334
C	5.514783	-0.248289	0.983833
C	4.022451	1.832834	-1.918074
C	2.530052	-0.831195	0.351691
C	2.957283	2.400910	-2.489431
C	3.087861	3.224420	-3.733903
C	1.564503	2.270651	-1.954116
C	0.700529	-2.281698	0.766714
C	-0.465558	-1.359200	0.780064
C	-1.444785	-1.185271	-0.252927
C	-0.820709	-0.503669	1.766280
C	-2.314990	-0.249523	0.193037
C	-3.558507	0.337234	-0.370828
C	-4.767000	0.005165	0.471556
C	-5.204607	0.879962	1.461159
C	-5.438157	-1.202454	0.299029
C	-6.291145	0.555675	2.263030
C	-6.526141	-1.528133	1.096780
C	-6.955505	-0.649413	2.082933
H	3.690363	1.579863	0.222599
H	3.290919	-0.819930	-1.668343
H	5.465708	-0.433561	-2.487449
H	6.213367	-1.541187	-1.343390
H	6.799962	0.113910	-1.474098
H	5.702383	-1.299101	1.213940
H	4.875083	0.158798	1.763502
H	6.472079	0.274096	1.043634
H	4.995455	1.985292	-2.377430
H	2.742201	4.248039	-3.565939
H	4.117015	3.272320	-4.090111
H	2.470014	2.819701	-4.539998
H	0.907087	1.810738	-2.697090
H	1.502273	1.678039	-1.042680
H	1.140056	3.255167	-1.739286
H	1.083641	-2.451161	1.773969
H	0.421107	-3.248809	0.350442
H	-1.494616	-1.704395	-1.197845
H	-0.394496	-0.279581	2.731967
H	-3.681942	-0.052071	-1.382490
H	-3.455199	1.422629	-0.460353
H	-4.695439	1.825958	1.604221
H	-5.107794	-1.894653	-0.467246
H	-6.619429	1.247421	3.028587
H	-7.041396	-2.468673	0.947088
H	-7.803438	-0.902579	2.706580

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	1.333110
O1	C14	1.435532
O2	C10	1.209592
O3	C17	1.347760
O3	C18	1.354234
C4	C8	1.509406
C4	C7	1.510243
C4	C6	1.521479
C4	C5	1.488882
C5	C9	1.485402
C5	H26	1.087740
C5	C6	1.520266
C6	H27	1.084114
C6	C10	1.472686
C7	H30	1.092161
C7	H29	1.091795
C7	H28	1.090205
C8	H32	1.087575
C8	H31	1.091947
C8	H33	1.092189
C9	H34	1.086733
C9	C11	1.335568
C11	C13	1.497787
C11	C12	1.497975
C12	H36	1.090108
C12	H37	1.093308
C12	H35	1.093384
C13	H40	1.093425
C13	H39	1.088934
C13	H38	1.093493
C14	C15	1.486923
C14	H42	1.089340
C14	H41	1.090896
C15	C17	1.353029
C15	C16	1.433948
C16	H43	1.079279
C16	C18	1.353427
C17	H44	1.079085
C18	C19	1.486123
C19	H46	1.093970
C19	C20	1.510078
C19	H45	1.090988
C20	C21	1.391432
C20	C22	1.392322
C21	H47	1.083802
C21	C23	1.388785
C22	H48	1.084185
C22	C24	1.387870
C23	H49	1.082756
C23	C25	1.387821
C24	C25	1.388884
C24	H50	1.082825
C25	H51	1.082598

Solvation input


CPCM Dielectric	-0.02469494Eh
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	-1079.75385662	Eh
Nuclear Repulsion	2075.21900350	Eh
Electronic Energy	-3154.97286012	Eh
One Electron Energy	-5589.81377880	Eh
Two Electron Energy	2434.84091867	Eh
Potential Energy	-2154.61480673	Eh
Kinetic Energy	1074.86095011	Eh
Virial Ratio	2.00455213
Dispersion correction	-0.022926708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.54529	-20.67858	-0.13329
y	8.42866	-8.74563	-0.31697
z	-13.30644	12.08925	-1.21720
μ [Debye]			3.21496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75385662	Eh
Final Single Point Energy	-1079.77678333
CPCM Dielectric	-0.02469494	Eh
Nuclear Repulsion	2075.2190035	Eh
Dispersion correction	-0.022926708	Eh

Report data

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