Bioresmethrin_CONF154_gas

Title:	Bioresmethrin_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454327
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF154_gas
O	-1.293035	1.595183	1.342352
O	-2.492861	2.095045	-0.479314
O	1.578436	2.075251	-1.960051
C	-4.465348	-0.066457	0.659484
C	-3.595454	-0.668909	-0.390570
C	-2.958874	0.097976	0.752248
C	-5.345893	1.105456	0.301148
C	-5.075268	-0.973428	1.701934
C	-3.388515	-2.134998	-0.508499
C	-2.261772	1.364931	0.450288
C	-2.224006	-2.732348	-0.767025
C	-2.122160	-4.224018	-0.873793
C	-0.936861	-1.991399	-0.970794
C	-0.398593	2.674622	1.058636
C	0.579334	2.290774	0.006531
C	1.696868	1.406194	0.145101
C	0.560854	2.652470	-1.296567
C	2.264319	1.312973	-1.079973
C	3.437198	0.559620	-1.604357
C	4.107367	-0.230100	-0.514163
C	5.176456	0.306202	0.193862
C	3.643190	-1.494916	-0.168409
C	5.773711	-0.405100	1.223989
C	4.236695	-2.209425	0.861143
C	5.304611	-1.665916	1.560272
H	-3.589044	-0.122177	-1.330871
H	-2.479072	-0.503092	1.515999
H	-4.919178	1.729709	-0.479456
H	-6.313974	0.743145	-0.050079
H	-5.528497	1.735956	1.173561
H	-4.419821	-1.802495	1.968943
H	-5.294156	-0.416110	2.614260
H	-6.014966	-1.397116	1.341072
H	-4.271197	-2.758764	-0.395330
H	-1.763641	-4.524569	-1.861377
H	-3.079468	-4.714205	-0.700737
H	-1.405885	-4.620218	-0.149385
H	-0.479061	-2.280429	-1.920107
H	-0.215107	-2.243012	-0.188953
H	-1.053717	-0.910685	-0.978726
H	0.105211	2.871842	2.004468
H	-0.950236	3.572026	0.775065
H	2.028909	0.908019	1.041525
H	-0.106042	3.277734	-1.867082
H	4.151712	1.253380	-2.058196
H	3.115727	-0.109528	-2.409115
H	5.544933	1.292357	-0.062430
H	2.806717	-1.922360	-0.709307
H	6.607470	0.025589	1.762807
H	3.866488	-3.193778	1.116310
H	5.770063	-2.223981	2.361869

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	1.336879
O1	C14	1.430283
O2	C10	1.204420
O3	C18	1.351311
O3	C17	1.344941
C4	C6	1.518258
C4	C7	1.509021
C4	C8	1.510398
C4	C5	1.490730
C5	C9	1.485311
C5	H26	1.087715
C5	C6	1.516371
C6	H27	1.083886
C6	C10	1.477263
C7	H28	1.086793
C7	H29	1.091701
C7	H30	1.091778
C8	H31	1.090072
C8	H33	1.092138
C8	H32	1.091263
C9	H34	1.086747
C9	C11	1.334070
C11	C13	1.499090
C11	C12	1.498950
C12	H35	1.092790
C12	H36	1.089344
C12	H37	1.093065
C13	H39	1.093395
C13	H38	1.092847
C13	H40	1.087042
C14	C15	1.486810
C14	H41	1.089639
C14	H42	1.090897
C15	C16	1.431980
C15	C17	1.352490
C16	H43	1.077964
C16	C18	1.353328
C17	H44	1.077587
C18	C19	1.489350
C19	H45	1.094442
C19	H46	1.094869
C19	C20	1.503764
C20	C21	1.389917
C20	C22	1.390959
C21	H47	1.083496
C21	C23	1.387020
C22	C24	1.386632
C22	H48	1.083959
C23	H49	1.082115
C23	C25	1.386650
C24	C25	1.387310
C24	H50	1.082180
C25	H51	1.081961

Total SCF energy

	Value	Units
Total Energy	-1079.73228438	Eh
Nuclear Repulsion	2138.03979603	Eh
Electronic Energy	-3217.77208041	Eh
One Electron Energy	-5714.38577132	Eh
Two Electron Energy	2496.61369090	Eh
Potential Energy	-2154.64511240	Eh
Kinetic Energy	1074.91282802	Eh
Virial Ratio	2.00448358
Dispersion correction	-0.024545332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.43670	16.85487	0.41817
y	-16.35066	15.79427	-0.55639
z	2.78509	-2.31235	0.47273
μ [Debye]			2.13861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73228438	Eh
Final Single Point Energy	-1079.75682971
Nuclear Repulsion	2138.03979603	Eh
Dispersion correction	-0.024545332	Eh

Report data

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