Resmethrin_RS_CONF383_gas

Title:	Resmethrin_RS_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409041
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_CONF383_gas
O	1.869266	2.067944	-0.329265
O	1.089224	0.247934	-1.366515
O	-2.039323	3.760898	0.843227
C	2.175956	-1.142787	1.230467
C	3.245658	-1.348678	0.200461
C	2.676399	0.045118	0.427625
C	0.789900	-1.697740	1.011312
C	2.599976	-1.168738	2.679851
C	3.038271	-2.128879	-1.033440
C	1.797798	0.749094	-0.530919
C	3.830682	-3.109474	-1.475529
C	3.502377	-3.838795	-2.745182
C	5.080727	-3.591363	-0.801885
C	0.963154	2.902961	-1.057950
C	-0.360105	2.984483	-0.382715
C	-1.384281	1.985046	-0.308049
C	-0.822938	4.032166	0.337915
C	-2.373324	2.511085	0.451129
C	-3.691022	1.989662	0.909347
C	-3.842283	0.523374	0.608227
C	-3.131230	-0.420069	1.344701
C	-4.670851	0.083543	-0.415541
C	-3.247362	-1.771504	1.064614
C	-4.792941	-1.270293	-0.698142
C	-4.081497	-2.201093	0.041318
H	4.242153	-1.436403	0.619628
H	3.327165	0.717795	0.974001
H	0.478780	-1.708663	-0.028404
H	0.748517	-2.723976	1.380731
H	0.053034	-1.113857	1.566566
H	1.919742	-0.579916	3.298288
H	2.597109	-2.191585	3.061538
H	3.604808	-0.767801	2.819928
H	2.165443	-1.886851	-1.625541
H	2.595834	-3.458207	-3.213405
H	3.362665	-4.907124	-2.559744
H	4.315917	-3.753449	-3.470468
H	5.304973	-3.086952	0.135739
H	5.945812	-3.467704	-1.459014
H	5.009345	-4.660565	-0.585586
H	0.864997	2.553242	-2.086550
H	1.438116	3.883635	-1.077325
H	-1.374284	1.007785	-0.759968
H	-0.406437	4.999996	0.568090
H	-4.502066	2.552963	0.437202
H	-3.793951	2.162065	1.985618
H	-2.475203	-0.089995	2.141622
H	-5.226445	0.806138	-1.001275
H	-2.685682	-2.491449	1.645561
H	-5.444050	-1.595473	-1.498848
H	-4.174789	-3.256547	-0.177645

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	1.336090
O1	C14	1.431529
O2	C10	1.204765
O3	C18	1.351788
O3	C17	1.344812
C4	C6	1.518590
C4	C8	1.510358
C4	C5	1.499188
C4	C7	1.509024
C5	H26	1.084619
C5	C6	1.522605
C5	C9	1.474529
C6	H27	1.083752
C6	C10	1.478624
C7	H28	1.085322
C7	H30	1.091878
C7	H29	1.091487
C8	H33	1.090898
C8	H31	1.091739
C8	H32	1.091746
C9	H34	1.082123
C9	C11	1.336011
C11	C12	1.500571
C11	C13	1.499542
C12	H37	1.093239
C12	H35	1.088990
C12	H36	1.093267
C13	H39	1.093381
C13	H40	1.093194
C13	H38	1.088051
C14	H41	1.090851
C14	H42	1.089810
C14	C15	1.487818
C15	C17	1.353204
C15	C16	1.432964
C16	C18	1.353246
C16	H43	1.076740
C17	H44	1.078494
C18	C19	1.489353
C19	H46	1.094841
C19	C20	1.504511
C19	H45	1.094542
C20	C22	1.388552
C20	C21	1.392148
C21	C23	1.385031
C21	H47	1.083699
C22	H48	1.083472
C22	C24	1.388395
C23	H49	1.082268
C23	C25	1.388331
C24	C25	1.385403
C24	H50	1.082042
C25	H51	1.081957

Total SCF energy

	Value	Units
Total Energy	-1079.73002988	Eh
Nuclear Repulsion	2146.40704298	Eh
Electronic Energy	-3226.13707286	Eh
One Electron Energy	-5731.29193344	Eh
Two Electron Energy	2505.15486058	Eh
Potential Energy	-2154.62920563	Eh
Kinetic Energy	1074.89917575	Eh
Virial Ratio	2.00449424
Dispersion correction	-0.024310314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.77389	-16.55890	0.21499
y	-23.02411	23.00730	-0.01681
z	1.17241	-0.73196	0.44045
μ [Debye]			1.24651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73002988	Eh
Final Single Point Energy	-1079.75434019
Nuclear Repulsion	2146.40704298	Eh
Dispersion correction	-0.024310314	Eh

Report data

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