Resmethrin_RS_CONF603_octanol

Title:	Resmethrin_RS_CONF603_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404819
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_RS_CONF603_octanol
O	2.380597	2.308990	-0.273225
O	1.321300	0.939790	-1.684276
O	-1.461259	2.685458	1.439642
C	2.191009	-0.840564	0.896504
C	2.805249	-1.409062	-0.350519
C	2.904145	0.072074	-0.091308
C	0.687635	-0.786872	1.020283
C	2.897832	-1.077200	2.207577
C	2.005871	-2.026162	-1.444332
C	2.119376	1.107688	-0.794340
C	1.515884	-3.267895	-1.391236
C	0.772303	-3.865882	-2.546581
C	1.663790	-4.168561	-0.203145
C	1.489232	3.389150	-0.599742
C	0.133758	3.133407	-0.035965
C	-1.043612	2.715797	-0.732397
C	-0.188828	3.100396	1.279510
C	-1.977689	2.450463	0.209523
C	-3.322612	1.821974	0.138675
C	-3.200576	0.324292	0.308454
C	-3.382654	-0.275350	1.550019
C	-2.831141	-0.471829	-0.773606
C	-3.206492	-1.644907	1.706406
C	-2.651381	-1.838340	-0.620319
C	-2.839650	-2.430360	0.622668
H	3.755700	-1.909245	-0.176700
H	3.870213	0.431207	0.247713
H	0.322473	-1.707698	1.479758
H	0.375881	0.040916	1.661669
H	0.177029	-0.679519	0.065726
H	2.580564	-2.023455	2.652106
H	3.981184	-1.115573	2.084785
H	2.673470	-0.285450	2.925752
H	1.852076	-1.452199	-2.350248
H	0.650970	-3.161620	-3.369718
H	-0.221445	-4.206891	-2.243581
H	1.293332	-4.746790	-2.932556
H	2.233173	-3.722383	0.610645
H	2.160342	-5.101468	-0.484663
H	0.683926	-4.451490	0.191516
H	1.449637	3.550440	-1.677892
H	1.954313	4.263545	-0.147629
H	-1.163292	2.605937	-1.798653
H	0.367337	3.333158	2.175007
H	-3.764827	2.056010	-0.830912
H	-3.982580	2.240525	0.901988
H	-3.668468	0.330095	2.402387
H	-2.677084	-0.016563	-1.745402
H	-3.357322	-2.097701	2.678357
H	-2.362330	-2.441540	-1.472037
H	-2.702519	-3.497288	0.744355

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	1.335262
O1	C14	1.438016
O2	C10	1.207104
O3	C17	1.347923
O3	C18	1.354664
C4	C6	1.522250
C4	C7	1.509416
C4	C8	1.508147
C4	C5	1.501848
C5	H26	1.088004
C5	C9	1.488706
C5	C6	1.506896
C6	H27	1.084988
C6	C10	1.477367
C7	H29	1.092611
C7	H28	1.091962
C7	H30	1.087852
C8	H32	1.090964
C8	H33	1.092237
C8	H31	1.092549
C9	H34	1.083407
C9	C11	1.335967
C11	C12	1.498440
C11	C13	1.498211
C12	H35	1.090074
C12	H37	1.093822
C12	H36	1.093449
C13	H38	1.088819
C13	H40	1.093590
C13	H39	1.093678
C14	H42	1.088702
C14	H41	1.090866
C14	C15	1.490154
C15	C16	1.430250
C15	C17	1.354853
C16	H43	1.078561
C16	C18	1.352818
C17	H44	1.079543
C18	C19	1.486215
C19	C20	1.512207
C19	H45	1.091066
C19	H46	1.092424
C20	C22	1.393250
C20	C21	1.390758
C21	C23	1.389668
C21	H47	1.083875
C22	H48	1.084153
C22	C24	1.386781
C23	C25	1.387803
C23	H49	1.082802
C24	C25	1.389586
C24	H50	1.082970
C25	H51	1.082565

Solvation input


CPCM Dielectric	-0.02581283Eh
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	-1079.74534031	Eh
Nuclear Repulsion	2267.88928245	Eh
Electronic Energy	-3347.63462276	Eh
One Electron Energy	-5975.92051254	Eh
Two Electron Energy	2628.28588978	Eh
Potential Energy	-2154.60497717	Eh
Kinetic Energy	1074.85963686	Eh
Virial Ratio	2.00454543
Dispersion correction	-0.029927148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.05345	-5.80574	0.24771
y	-22.14074	22.05710	-0.08363
z	1.65923	-0.86307	0.79615
μ [Debye]			2.12998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74534031	Eh
Final Single Point Energy	-1079.77526745
CPCM Dielectric	-0.02581283	Eh
Nuclear Repulsion	2267.88928245	Eh
Dispersion correction	-0.029927148	Eh

Report data

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