Bioresmethrin_CONF81_water

Title:	Bioresmethrin_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454789
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_CONF81_water
O	-2.132989	1.998437	-0.115721
O	-1.720448	1.821588	2.071752
O	1.970298	1.923711	-1.497690
C	-4.070651	-0.370523	0.198296
C	-2.728140	-0.833469	-0.239989
C	-2.850113	0.051115	1.002327
C	-4.820691	0.620809	-0.658662
C	-4.987935	-1.336225	0.910777
C	-2.201869	-2.210561	-0.092248
C	-2.200488	1.369498	1.052263
C	-0.892995	-2.476638	-0.150250
C	-0.350565	-3.860077	0.025677
C	0.125110	-1.388159	-0.347788
C	-1.244231	3.124169	-0.241443
C	0.150319	2.651726	-0.453839
C	1.133043	2.278217	0.522123
C	0.720421	2.409191	-1.657324
C	2.217549	1.847762	-0.164053
C	3.533746	1.301210	0.259021
C	3.607235	-0.199839	0.102538
C	3.442791	-1.030028	1.207274
C	3.806215	-0.780000	-1.148480
C	3.472782	-2.411524	1.068284
C	3.833119	-2.160509	-1.291099
C	3.663112	-2.981380	-0.183153
H	-2.338956	-0.298683	-1.102031
H	-2.748973	-0.469482	1.947762
H	-5.418273	1.296595	-0.044316
H	-4.171976	1.221184	-1.291356
H	-5.507205	0.084364	-1.316453
H	-4.452054	-2.016468	1.572639
H	-5.717144	-0.794908	1.515993
H	-5.540778	-1.939651	0.188225
H	-2.905472	-3.019127	0.081440
H	0.345216	-3.898162	0.868510
H	0.218189	-4.174217	-0.853305
H	-1.137165	-4.593498	0.202247
H	0.274902	-0.821833	0.575894
H	-0.171899	-0.670076	-1.114275
H	1.091965	-1.797819	-0.637112
H	-1.328355	3.785127	0.620491
H	-1.604017	3.663511	-1.115449
H	1.045944	2.331448	1.595368
H	0.372028	2.538978	-2.670340
H	3.685830	1.570812	1.304461
H	4.334357	1.778092	-0.312757
H	3.289792	-0.591694	2.186411
H	3.947295	-0.150538	-2.018979
H	3.346523	-3.042511	1.938635
H	3.987983	-2.596198	-2.269829
H	3.684875	-4.057699	-0.294453

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	1.328272
O1	C14	1.439781
O2	C10	1.214159
O3	C18	1.358488
O3	C17	1.350321
C4	C6	1.521170
C4	C7	1.509860
C4	C8	1.510503
C4	C5	1.486186
C5	C9	1.481611
C5	H26	1.086543
C5	C6	1.529940
C6	C10	1.470592
C6	H27	1.084019
C7	H29	1.087006
C7	H30	1.091679
C7	H28	1.091427
C8	H33	1.091714
C8	H31	1.089936
C8	H32	1.091355
C9	C11	1.336904
C9	H34	1.085819
C11	C13	1.503445
C11	C12	1.496357
C12	H37	1.089873
C12	H35	1.093585
C12	H36	1.093057
C13	H40	1.089192
C13	H38	1.093778
C13	H39	1.091494
C14	H42	1.088220
C14	H41	1.089437
C14	C15	1.487644
C15	C17	1.353594
C15	C16	1.434489
C16	C18	1.353618
C16	H43	1.078088
C17	H44	1.079085
C18	C19	1.486636
C19	H45	1.090303
C19	C20	1.510972
C19	H46	1.093309
C20	C21	1.391653
C20	C22	1.393279
C21	H47	1.083630
C21	C23	1.388794
C22	C24	1.388117
C22	H48	1.083464
C23	C25	1.388184
C23	H49	1.082403
C24	C25	1.389344
C24	H50	1.082460
C25	H51	1.082277

Solvation input


CPCM Dielectric	-0.02938129Eh
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	-1079.73597924	Eh
Nuclear Repulsion	2230.62781388	Eh
Electronic Energy	-3310.36379312	Eh
One Electron Energy	-5900.68243597	Eh
Two Electron Energy	2590.31864284	Eh
Potential Energy	-2154.59584393	Eh
Kinetic Energy	1074.85986469	Eh
Virial Ratio	2.00453651
Dispersion correction	-0.029273123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.37578	12.36762	-0.00816
y	-15.43223	15.05104	-0.38119
z	-0.66308	-0.38346	-1.04655
μ [Debye]			2.83115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73597924	Eh
Final Single Point Energy	-1079.76525237
CPCM Dielectric	-0.02938129	Eh
Nuclear Repulsion	2230.62781388	Eh
Dispersion correction	-0.029273123	Eh

Report data

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