Resmethrin_RS_CONF104_octanol

Title:	Resmethrin_RS_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444975
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_CONF104_octanol
O	2.390843	1.707918	0.104317
O	1.902345	1.748564	-2.071946
O	-1.677346	1.988185	1.456791
C	3.637736	-1.004702	-0.169515
C	2.212363	-1.382545	-0.454363
C	2.866852	-0.211891	-1.197416
C	4.029002	-0.464277	1.185010
C	4.698338	-1.909992	-0.756075
C	1.117439	-1.180348	0.517168
C	2.341089	1.167070	-1.105300
C	0.280004	-2.124372	0.962382
C	-0.796643	-1.782382	1.948625
C	0.322961	-3.568817	0.568827
C	1.671454	2.932169	0.347045
C	0.221853	2.646105	0.515896
C	-0.780550	2.508359	-0.498178
C	-0.390145	2.318525	1.679216
C	-1.908942	2.098547	0.126562
C	-3.236774	1.670517	-0.379463
C	-3.358081	0.163616	-0.460701
C	-2.464107	-0.572029	-1.236836
C	-4.364470	-0.512602	0.220087
C	-2.580276	-1.949700	-1.337698
C	-4.481922	-1.894561	0.123813
C	-3.591643	-2.617241	-0.656705
H	2.097131	-2.254134	-1.089757
H	3.111886	-0.444863	-2.227836
H	4.859594	0.239444	1.104544
H	3.223004	0.027632	1.721635
H	4.367642	-1.294326	1.808991
H	4.406063	-2.304214	-1.730576
H	5.642693	-1.376348	-0.884760
H	4.885233	-2.761035	-0.097915
H	0.979831	-0.181361	0.914516
H	-0.819595	-0.718673	2.185238
H	-0.661581	-2.332934	2.884105
H	-1.782221	-2.061586	1.566193
H	-0.651522	-3.897671	0.197669
H	0.543839	-4.192306	1.440006
H	1.065152	-3.800569	-0.192921
H	1.860122	3.655601	-0.446200
H	2.100847	3.321877	1.268382
H	-0.670512	2.682546	-1.556397
H	-0.045820	2.280028	2.701603
H	-3.371749	2.103035	-1.373346
H	-4.035291	2.073723	0.247933
H	-1.667970	-0.064364	-1.769718
H	-5.066319	0.043891	0.830562
H	-1.878436	-2.503694	-1.948515
H	-5.271546	-2.404847	0.661060
H	-3.681221	-3.693507	-0.733185

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	1.440565
O1	C10	1.325958
O2	C10	1.210387
O3	C18	1.354742
O3	C17	1.347399
C4	C6	1.509766
C4	C7	1.509929
C4	C5	1.501863
C4	C8	1.512772
C5	H26	1.084745
C5	C9	1.477706
C5	C6	1.533269
C6	H27	1.084474
C6	C10	1.478663
C7	H29	1.086082
C7	H28	1.091596
C7	H30	1.092250
C8	H33	1.091961
C8	H31	1.091095
C8	H32	1.092310
C9	C11	1.338168
C9	H34	1.083880
C11	C13	1.497716
C11	C12	1.499600
C12	H35	1.089949
C12	H36	1.093834
C12	H37	1.093423
C13	H39	1.093837
C13	H40	1.088493
C13	H38	1.093399
C14	C15	1.487174
C14	H42	1.088629
C14	H41	1.090040
C15	C17	1.354682
C15	C16	1.432526
C16	C18	1.353335
C16	H43	1.078089
C17	H44	1.079498
C18	C19	1.484051
C19	H45	1.092288
C19	C20	1.513957
C19	H46	1.092625
C20	C22	1.390526
C20	C21	1.393825
C21	C23	1.386234
C21	H47	1.084215
C22	H48	1.083954
C22	C24	1.390279
C23	H49	1.082860
C23	C25	1.390045
C24	C25	1.387109
C24	H50	1.082835
C25	H51	1.082692

Solvation input


CPCM Dielectric	-0.02529514Eh
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	-1079.74716670	Eh
Nuclear Repulsion	2269.20725484	Eh
Electronic Energy	-3348.95442154	Eh
One Electron Energy	-5977.80589537	Eh
Two Electron Energy	2628.85147383	Eh
Potential Energy	-2154.59941115	Eh
Kinetic Energy	1074.85224445	Eh
Virial Ratio	2.00455404
Dispersion correction	-0.030304916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.22193	-9.13578	0.08615
y	-18.47695	17.84746	-0.62948
z	5.37603	-4.41509	0.96093
μ [Debye]			2.92811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7471667	Eh
Final Single Point Energy	-1079.77747162
CPCM Dielectric	-0.02529514	Eh
Nuclear Repulsion	2269.20725484	Eh
Dispersion correction	-0.030304916	Eh

Report data

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