Resmethrin_RR_CONF746_octanol

Title:	Resmethrin_RR_CONF746_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445263
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_CONF746_octanol
O	0.974462	-0.826123	-1.566903
O	0.992445	1.173577	-0.566271
O	-1.225546	-2.061745	1.780002
C	3.891042	0.235446	0.242630
C	3.957447	1.243533	-0.852413
C	3.050641	0.033697	-1.010873
C	5.024562	-0.747173	0.415770
C	3.239140	0.616847	1.549313
C	5.147259	1.413859	-1.723138
C	1.589432	0.218246	-1.002573
C	5.146527	2.048637	-2.898906
C	6.404885	2.221871	-3.692284
C	3.917159	2.635385	-3.520367
C	-0.450845	-0.829216	-1.586938
C	-1.011890	-1.243498	-0.270377
C	-2.373852	-1.108447	0.148696
C	-0.364515	-1.832738	0.760410
C	-2.444166	-1.621381	1.401224
C	-3.560508	-1.793230	2.371751
C	-4.713811	-0.873131	2.072803
C	-4.574587	0.502840	2.248935
C	-5.928639	-1.368536	1.613640
C	-5.626454	1.361911	1.972171
C	-6.986458	-0.509935	1.336283
C	-6.838181	0.857119	1.514510
H	3.408115	2.158583	-0.646907
H	3.402052	-0.751259	-1.671189
H	5.445279	-1.081459	-0.532729
H	4.680470	-1.634864	0.950541
H	5.833344	-0.305143	1.002332
H	2.761708	-0.246585	2.018999
H	2.490344	1.399809	1.445724
H	3.999930	0.985997	2.241349
H	6.088962	1.015226	-1.356683
H	6.311028	1.770488	-4.683718
H	6.622454	3.280870	-3.856450
H	7.268540	1.775045	-3.199368
H	4.031547	3.713260	-3.666510
H	3.748756	2.208833	-4.513272
H	3.014053	2.472194	-2.933504
H	-0.723093	-1.543306	-2.366729
H	-0.844713	0.144075	-1.889947
H	-3.185001	-0.674920	-0.415436
H	0.660594	-2.129070	0.921039
H	-3.186826	-1.605661	3.382907
H	-3.903717	-2.832504	2.363653
H	-3.632872	0.904844	2.605141
H	-6.052755	-2.435828	1.471542
H	-5.502075	2.427878	2.115731
H	-7.926501	-0.912576	0.980827
H	-7.660465	1.527677	1.299941

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	C14	1.425451
O1	C10	1.336923
O2	C10	1.208061
O3	C18	1.349973
O3	C17	1.354026
C4	C5	1.489889
C4	C7	1.510094
C4	C6	1.522579
C4	C8	1.509259
C5	H26	1.086883
C5	C9	1.484192
C5	C6	1.520233
C6	C10	1.472840
C6	H27	1.084280
C7	H30	1.092508
C7	H29	1.091959
C7	H28	1.090138
C8	H33	1.092697
C8	H31	1.092731
C8	H32	1.088327
C9	C11	1.336179
C9	H34	1.086279
C11	C13	1.497275
C11	C12	1.497639
C12	H37	1.090192
C12	H35	1.093388
C12	H36	1.093511
C13	H38	1.093735
C13	H39	1.093694
C13	H40	1.089330
C14	H42	1.092814
C14	H41	1.091841
C14	C15	1.489877
C15	C16	1.431363
C15	C17	1.352339
C16	C18	1.355312
C16	H43	1.078959
C17	H44	1.079103
C18	C19	1.489186
C19	H45	1.094192
C19	H46	1.094508
C19	C20	1.505344
C20	C21	1.394167
C20	C22	1.389987
C21	H47	1.084120
C21	C23	1.386011
C22	H48	1.083840
C22	C24	1.390361
C23	C25	1.390162
C23	H49	1.082758
C24	H50	1.082659
C24	C25	1.386574
C25	H51	1.082515

Solvation input


CPCM Dielectric	-0.02508286Eh
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	-1079.75240208	Eh
Nuclear Repulsion	2053.12376807	Eh
Electronic Energy	-3132.87617015	Eh
One Electron Energy	-5545.42843204	Eh
Two Electron Energy	2412.55226190	Eh
Potential Energy	-2154.59000822	Eh
Kinetic Energy	1074.83760615	Eh
Virial Ratio	2.00457259
Dispersion correction	-0.022775837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.68967	-25.41529	0.27438
y	9.02212	-9.61080	-0.58868
z	-8.27309	7.72822	-0.54487
μ [Debye]			2.15486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75240208	Eh
Final Single Point Energy	-1079.77517791
CPCM Dielectric	-0.02508286	Eh
Nuclear Repulsion	2053.12376807	Eh
Dispersion correction	-0.022775837	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License