Resmethrin_RR_CONF344_gas

Title:	Resmethrin_RR_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445543
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_CONF344_gas
O	1.361161	-2.062305	-0.950857
O	2.189631	-1.473415	1.041686
O	-2.054873	-2.042291	1.806868
C	4.089023	0.298571	-0.713589
C	2.989316	1.132740	-0.132450
C	2.639612	-0.127788	-0.882420
C	4.772655	0.781780	-1.969098
C	5.014529	-0.443983	0.218238
C	2.602896	2.453634	-0.691879
C	2.061165	-1.267419	-0.138518
C	3.196736	3.607805	-0.387021
C	2.731052	4.907058	-0.969877
C	4.357302	3.706428	0.555038
C	0.681725	-3.167858	-0.347352
C	-0.592962	-2.755906	0.302074
C	-1.889216	-2.683407	-0.299107
C	-0.765811	-2.349122	1.582439
C	-2.738762	-2.246506	0.659465
C	-4.194793	-1.939543	0.664709
C	-4.507072	-0.485187	0.393227
C	-4.104591	0.510066	1.279913
C	-5.204007	-0.116815	-0.751080
C	-4.391660	1.841114	1.023276
C	-5.495841	1.215339	-1.009512
C	-5.089521	2.198737	-0.122236
H	2.880067	1.035849	0.944807
H	2.242896	-0.001822	-1.884208
H	5.589272	1.462207	-1.719978
H	4.096242	1.318523	-2.632540
H	5.195180	-0.057310	-2.524351
H	5.434211	-1.326037	-0.269226
H	4.525835	-0.767519	1.133064
H	5.850333	0.202156	0.495497
H	1.763169	2.469898	-1.380667
H	3.527148	5.386144	-1.545422
H	1.872541	4.776785	-1.627415
H	2.447729	5.612433	-0.184785
H	4.099298	4.313490	1.426676
H	4.696100	2.735749	0.912293
H	5.205405	4.200764	0.074665
H	1.337578	-3.674676	0.361846
H	0.483375	-3.852878	-1.170879
H	-2.146780	-2.925290	-1.318065
H	-0.081147	-2.229257	2.405306
H	-4.625305	-2.238578	1.624960
H	-4.677310	-2.561038	-0.091529
H	-3.559915	0.244367	2.177552
H	-5.524503	-0.879991	-1.450801
H	-4.072105	2.603051	1.722399
H	-6.041476	1.482357	-1.905318
H	-5.315539	3.238374	-0.320066

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	1.431118
O1	C10	1.334820
O2	C10	1.204915
O3	C17	1.343947
O3	C18	1.351274
C4	C5	1.497637
C4	C7	1.509022
C4	C6	1.520223
C4	C8	1.508724
C5	C9	1.485612
C5	H26	1.087109
C5	C6	1.507872
C6	C10	1.478766
C6	H27	1.084818
C7	H30	1.091286
C7	H28	1.091744
C7	H29	1.088937
C8	H32	1.086464
C8	H33	1.092216
C8	H31	1.091684
C9	H34	1.086202
C9	C11	1.333302
C11	C13	1.498037
C11	C12	1.498213
C12	H35	1.092952
C12	H36	1.089205
C12	H37	1.092792
C13	H40	1.092888
C13	H39	1.088408
C13	H38	1.093089
C14	C15	1.488719
C14	H42	1.089400
C14	H41	1.090857
C15	C17	1.354505
C15	C16	1.430716
C16	H43	1.078481
C16	C18	1.353319
C17	H44	1.077146
C18	C19	1.488046
C19	C20	1.512075
C19	H45	1.094004
C19	H46	1.091318
C20	C21	1.392383
C20	C22	1.389552
C21	H47	1.083062
C21	C23	1.385626
C22	C24	1.388016
C22	H48	1.083866
C23	H49	1.082329
C23	C25	1.388201
C24	H50	1.082351
C24	C25	1.385434
C25	H51	1.082158

Total SCF energy

	Value	Units
Total Energy	-1079.73172247	Eh
Nuclear Repulsion	2075.94757962	Eh
Electronic Energy	-3155.67930209	Eh
One Electron Energy	-5590.39326529	Eh
Two Electron Energy	2434.71396319	Eh
Potential Energy	-2154.63976970	Eh
Kinetic Energy	1074.90804723	Eh
Virial Ratio	2.00448752
Dispersion correction	-0.022585967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.43266	-23.43513	-0.00247
y	19.76371	-19.53330	0.23041
z	-6.49693	5.87440	-0.62252
μ [Debye]			1.68724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73172247	Eh
Final Single Point Energy	-1079.75430844
Nuclear Repulsion	2075.94757962	Eh
Dispersion correction	-0.022585967	Eh

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