Resmethrin_RR_CONF260_octanol

Title:	Resmethrin_RR_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416239
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_CONF260_octanol
O	1.542384	-1.699833	0.436632
O	1.414857	-1.190232	-1.736039
O	-2.758785	-2.098830	-0.379631
C	2.154040	1.671653	-0.692292
C	3.381970	1.016876	-1.247625
C	2.543810	0.279795	-0.222184
C	2.304578	2.773908	0.328085
C	0.972381	1.880207	-1.607523
C	4.744661	1.456209	-0.880541
C	1.781864	-0.919955	-0.615899
C	5.704886	1.851157	-1.722934
C	7.047117	2.278017	-1.208819
C	5.558143	1.921308	-3.212092
C	0.765934	-2.891232	0.227828
C	-0.692269	-2.598641	0.252883
C	-1.528666	-2.502857	1.412088
C	-1.500996	-2.339283	-0.801970
C	-2.771711	-2.201724	0.970443
C	-4.058367	-1.949152	1.666931
C	-4.463611	-0.495298	1.610218
C	-3.814056	0.443532	2.408706
C	-5.468568	-0.064068	0.751885
C	-4.167538	1.783279	2.356425
C	-5.824664	1.278123	0.696148
C	-5.175303	2.205523	1.497557
H	3.262371	0.649518	-2.261586
H	2.949824	0.243825	0.783085
H	1.374940	2.907243	0.885151
H	2.531739	3.722126	-0.164763
H	3.095053	2.580340	1.052799
H	0.929807	1.167483	-2.428067
H	1.028995	2.877995	-2.048074
H	0.030165	1.818732	-1.058358
H	4.974183	1.462690	0.181389
H	7.844865	1.658574	-1.628018
H	7.271228	3.307302	-1.502438
H	7.112338	2.217859	-0.122247
H	6.314243	1.304530	-3.705230
H	4.582524	1.603788	-3.574911
H	5.721338	2.943785	-3.563476
H	1.037778	-3.545102	1.055185
H	1.061393	-3.384948	-0.698404
H	-1.237289	-2.648765	2.440873
H	-1.332570	-2.303315	-1.866907
H	-3.940840	-2.264493	2.705158
H	-4.847266	-2.572028	1.236903
H	-3.025623	0.122651	3.080395
H	-5.983238	-0.782495	0.124577
H	-3.657260	2.499119	2.988602
H	-6.612123	1.597995	0.025465
H	-5.454117	3.250765	1.457290

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	1.331684
O1	C14	1.437326
O2	C10	1.209321
O3	C18	1.354051
O3	C17	1.348414
C4	C7	1.509568
C4	C5	1.498312
C4	C6	1.519931
C4	C8	1.509126
C5	C9	1.478070
C5	H26	1.085068
C5	C6	1.515695
C6	C10	1.474779
C6	H27	1.084761
C7	H29	1.092529
C7	H28	1.091938
C7	H30	1.089738
C8	H32	1.092186
C8	H33	1.092306
C8	H31	1.087695
C9	H34	1.086470
C9	C11	1.337027
C11	C12	1.499369
C11	C13	1.498014
C12	H36	1.093556
C12	H35	1.093544
C12	H37	1.090189
C13	H39	1.088250
C13	H40	1.093418
C13	H38	1.093292
C14	C15	1.487479
C14	H41	1.089020
C14	H42	1.090393
C15	C17	1.354260
C15	C16	1.432652
C16	C18	1.353105
C16	H43	1.079161
C17	H44	1.078773
C18	C19	1.484713
C19	C20	1.510341
C19	H45	1.091406
C19	H46	1.093280
C20	C21	1.393164
C20	C22	1.390192
C21	H47	1.084323
C21	C23	1.386580
C22	C24	1.389744
C22	H48	1.083761
C23	C25	1.389797
C23	H49	1.082801
C24	H50	1.082694
C24	C25	1.387082
C25	H51	1.082538

Solvation input


CPCM Dielectric	-0.02521434Eh
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	-1079.75501364	Eh
Nuclear Repulsion	2069.65872671	Eh
Electronic Energy	-3149.41374035	Eh
One Electron Energy	-5578.74424111	Eh
Two Electron Energy	2429.33050077	Eh
Potential Energy	-2154.61545270	Eh
Kinetic Energy	1074.86043907	Eh
Virial Ratio	2.00455368
Dispersion correction	-0.021987434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.61026	-23.32970	0.28057
y	19.14397	-18.89822	0.24576
z	-5.50783	6.50567	0.99784
μ [Debye]			2.70770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75501364	Eh
Final Single Point Energy	-1079.77700107
CPCM Dielectric	-0.02521434	Eh
Nuclear Repulsion	2069.65872671	Eh
Dispersion correction	-0.021987434	Eh

Report data

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