Resmethrin_RR_CONF112_water

Title:	Resmethrin_RR_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463127
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF112_water
O	1.598138	-2.021800	-0.255800
O	0.963497	-0.865921	-2.065196
O	-2.357864	-2.804824	1.345479
C	1.554258	1.477786	-0.021866
C	2.544812	1.466284	-1.138302
C	2.283604	0.185078	-0.371200
C	1.927082	2.092321	1.305944
C	0.085630	1.630537	-0.339049
C	3.868277	2.130038	-1.048044
C	1.553719	-0.922869	-1.008330
C	4.853394	1.993585	-1.940196
C	6.149241	2.729978	-1.788645
C	4.764365	1.108385	-3.145127
C	0.727305	-3.118949	-0.590931
C	-0.638391	-2.863564	-0.059491
C	-1.684508	-2.065868	-0.631951
C	-1.109795	-3.281832	1.138205
C	-2.699469	-2.059616	0.262617
C	-3.996225	-1.333824	0.310058
C	-3.850581	-0.034677	1.067957
C	-3.907707	-0.012323	2.459282
C	-3.595559	1.152267	0.387087
C	-3.706836	1.171284	3.156165
C	-3.396851	2.338165	1.081722
C	-3.448035	2.350358	2.469075
H	2.096556	1.472737	-2.127641
H	3.033343	-0.117306	0.351205
H	1.789315	3.175244	1.280115
H	2.959105	1.892819	1.592842
H	1.285765	1.699014	2.096704
H	-0.525578	1.076088	0.375729
H	-0.178724	1.297418	-1.340351
H	-0.196911	2.682374	-0.262791
H	4.036048	2.784829	-0.198231
H	6.348595	3.357089	-2.661487
H	6.159570	3.368429	-0.905438
H	6.988356	2.033543	-1.713126
H	5.591561	0.394592	-3.153879
H	3.837843	0.539682	-3.199045
H	4.855080	1.692234	-4.064145
H	1.172858	-3.986654	-0.108266
H	0.722876	-3.296120	-1.666192
H	-1.680127	-1.560565	-1.584118
H	-0.692442	-3.905035	1.913955
H	-4.762801	-1.960732	0.771059
H	-4.315707	-1.134190	-0.713113
H	-4.111672	-0.927076	3.003325
H	-3.549322	1.149426	-0.695713
H	-3.752729	1.172561	4.237635
H	-3.201197	3.253250	0.537483
H	-3.290742	3.273463	3.011644

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	1.332638
O1	C14	1.440277
O2	C10	1.211846
O3	C17	1.352100
O3	C18	1.358168
C4	C7	1.509878
C4	C6	1.524819
C4	C5	1.492568
C4	C8	1.510234
C5	H26	1.086171
C5	C6	1.515970
C5	C9	1.483333
C6	C10	1.471806
C6	H27	1.084165
C7	H29	1.089579
C7	H28	1.091957
C7	H30	1.091457
C8	H33	1.091790
C8	H32	1.087868
C8	H31	1.091740
C9	C11	1.336043
C9	H34	1.085855
C11	C12	1.498153
C11	C13	1.497786
C12	H36	1.089854
C12	H35	1.093098
C12	H37	1.093087
C13	H39	1.088473
C13	H38	1.092625
C13	H40	1.092567
C14	H42	1.089769
C14	H41	1.088299
C14	C15	1.487540
C15	C16	1.434709
C15	C17	1.353383
C16	H43	1.077948
C16	C18	1.352936
C17	H44	1.079052
C18	C19	1.486809
C19	H45	1.092325
C19	H46	1.090322
C19	C20	1.511094
C20	C21	1.392677
C20	C22	1.391925
C21	C23	1.388136
C21	H47	1.083678
C22	H48	1.083790
C22	C24	1.388653
C23	C25	1.388987
C23	H49	1.082444
C24	H50	1.082524
C24	C25	1.388350
C25	H51	1.082241

Solvation input


CPCM Dielectric	-0.02848652Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73863906	Eh
Nuclear Repulsion	2156.37715468	Eh
Electronic Energy	-3236.11579374	Eh
One Electron Energy	-5752.40135619	Eh
Two Electron Energy	2516.28556245	Eh
Potential Energy	-2154.59177232	Eh
Kinetic Energy	1074.85313326	Eh
Virial Ratio	2.00454528
Dispersion correction	-0.025506318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.10475	-18.78159	0.32316
y	17.98551	-17.92326	0.06226
z	-4.75501	5.42656	0.67155
μ [Debye]			1.90089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73863906	Eh
Final Single Point Energy	-1079.76414538
CPCM Dielectric	-0.02848652	Eh
Nuclear Repulsion	2156.37715468	Eh
Dispersion correction	-0.025506318	Eh

Report data

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