Bioresmethrin_CONF726_gas

Title:	Bioresmethrin_CONF726_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454427
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_CONF726_gas
O	-1.029988	0.122348	0.153949
O	-2.280753	-1.388693	-0.913809
O	2.501011	2.160622	0.728545
C	-4.627576	0.192169	0.456423
C	-4.355381	-1.079908	1.199212
C	-3.211696	-0.128875	0.897147
C	-5.022506	0.098023	-0.997768
C	-5.287927	1.352770	1.162943
C	-4.774956	-1.309474	2.592602
C	-2.164372	-0.552258	-0.056611
C	-5.146723	-2.470739	3.137681
C	-5.558675	-2.542048	4.578391
C	-5.195035	-3.784141	2.416728
C	0.072549	-0.195607	-0.684979
C	1.219818	0.658829	-0.282613
C	2.529262	0.621173	-0.857673
C	1.266906	1.612959	0.673288
C	3.260673	1.553571	-0.202895
C	4.677374	1.996003	-0.328712
C	5.393207	1.217245	-1.397606
C	6.062184	0.038123	-1.089173
C	5.357131	1.638312	-2.722123
C	6.685274	-0.703405	-2.081782
C	5.977328	0.899546	-3.718243
C	6.643735	-0.274601	-3.400015
H	-4.350917	-1.956700	0.561535
H	-2.846134	0.465514	1.727229
H	-4.598936	-0.769426	-1.497162
H	-6.109271	0.031482	-1.075673
H	-4.707765	0.988185	-1.546140
H	-4.939741	1.487765	2.186126
H	-5.087431	2.282684	0.628270
H	-6.370147	1.215719	1.197822
H	-4.777406	-0.437610	3.239954
H	-4.910465	-3.220013	5.139733
H	-6.575292	-2.930839	4.678458
H	-5.525310	-1.568104	5.065423
H	-4.575330	-4.523597	2.930420
H	-4.853950	-3.733276	1.385322
H	-6.212749	-4.183158	2.410670
H	-0.187005	-0.026158	-1.734418
H	0.328926	-1.255171	-0.590479
H	2.878566	-0.018208	-1.652270
H	0.536349	1.995277	1.365504
H	5.188978	1.875961	0.631326
H	4.712339	3.066136	-0.556371
H	6.092977	-0.305012	-0.061870
H	4.834554	2.552671	-2.977178
H	7.204536	-1.617280	-1.824441
H	5.940615	1.241766	-4.744136
H	7.130343	-0.851445	-4.175315

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	1.336509
O1	C14	1.421437
O2	C10	1.203311
O3	C18	1.346543
O3	C17	1.351297
C4	C5	1.498001
C4	C6	1.517242
C4	C7	1.509803
C4	C8	1.510705
C5	C6	1.517802
C5	C9	1.473187
C5	H26	1.084166
C6	C10	1.478443
C6	H27	1.084421
C7	H30	1.091862
C7	H29	1.091584
C7	H28	1.086864
C8	H31	1.089202
C8	H33	1.091421
C8	H32	1.091244
C9	C11	1.335612
C9	H34	1.085918
C11	C12	1.500145
C11	C13	1.499044
C12	H37	1.089440
C12	H36	1.093015
C12	H35	1.093123
C13	H38	1.093027
C13	H39	1.087531
C13	H40	1.093157
C14	C15	1.485996
C14	H42	1.094228
C14	H41	1.094259
C15	C17	1.351417
C15	C16	1.430649
C16	H43	1.078056
C16	C18	1.353906
C17	H44	1.076589
C18	C19	1.489503
C19	H45	1.094450
C19	C20	1.503800
C19	H46	1.094640
C20	C22	1.390304
C20	C21	1.390320
C21	H47	1.083532
C21	C23	1.386859
C22	H48	1.083601
C22	C24	1.386605
C23	H49	1.082139
C23	C25	1.386844
C24	H50	1.082090
C24	C25	1.387079
C25	H51	1.081955

Total SCF energy

	Value	Units
Total Energy	-1079.73338698	Eh
Nuclear Repulsion	1990.70152215	Eh
Electronic Energy	-3070.43490913	Eh
One Electron Energy	-5419.46733076	Eh
Two Electron Energy	2349.03242162	Eh
Potential Energy	-2154.62977659	Eh
Kinetic Energy	1074.89638961	Eh
Virial Ratio	2.00449997
Dispersion correction	-0.021001043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.87458	29.93592	0.06135
y	-8.83265	9.03875	0.20610
z	9.91820	-9.64139	0.27681
μ [Debye]			0.89095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73338698	Eh
Final Single Point Energy	-1079.75438802
Nuclear Repulsion	1990.70152215	Eh
Dispersion correction	-0.021001043	Eh

Report data

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