Bioresmethrin_CONF439_water

Title:	Bioresmethrin_CONF439_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454720
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_CONF439_water
O	-1.426330	1.945036	0.894101
O	-0.714653	-0.027978	1.673151
O	1.781404	1.410146	-1.779860
C	-3.172807	-0.984596	-0.091713
C	-3.488293	-1.099811	1.369255
C	-2.947402	0.203215	0.833550
C	-2.003259	-1.761354	-0.642695
C	-4.308290	-0.836754	-1.073585
C	-4.881281	-1.145436	1.877291
C	-1.590150	0.651191	1.187467
C	-5.499975	-2.236435	2.338278
C	-6.908159	-2.172553	2.846867
C	-4.872423	-3.595612	2.389279
C	-0.150690	2.533676	1.136500
C	0.829983	2.194719	0.068255
C	2.202636	2.602205	0.037385
C	0.631035	1.476549	-1.059665
C	2.730527	2.099388	-1.102859
C	4.097607	2.129454	-1.680582
C	4.746305	0.765839	-1.655714
C	4.886967	0.017711	-2.819081
C	5.191863	0.226725	-0.450678
C	5.469018	-1.244187	-2.782843
C	5.773613	-1.031634	-0.411163
C	5.913948	-1.771931	-1.579280
H	-2.766560	-1.687292	1.928912
H	-3.665250	1.007447	0.711655
H	-1.242750	-1.978515	0.104208
H	-2.355337	-2.717688	-1.033900
H	-1.526350	-1.227329	-1.467331
H	-5.121379	-0.224487	-0.685344
H	-3.958730	-0.375968	-1.999112
H	-4.721602	-1.815126	-1.326508
H	-5.434220	-0.210383	1.862809
H	-7.322027	-1.165929	2.789296
H	-6.963826	-2.501136	3.887921
H	-7.560734	-2.840540	2.278827
H	-4.851549	-3.976124	3.413700
H	-3.855998	-3.620494	2.000607
H	-5.465055	-4.308475	1.810104
H	0.229872	2.250322	2.120378
H	-0.332828	3.608329	1.160106
H	2.725075	3.190188	0.775755
H	-0.225491	0.972256	-1.480058
H	4.688939	2.838320	-1.099028
H	4.066106	2.507515	-2.705676
H	4.544301	0.425873	-3.762512
H	5.083268	0.798753	0.463772
H	5.574423	-1.813814	-3.697195
H	6.119447	-1.435593	0.531639
H	6.368422	-2.753691	-1.549891

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	1.336763
O1	C14	1.425662
O2	C10	1.209816
O3	C17	1.358837
O3	C18	1.354334
C4	C6	1.522437
C4	C8	1.508394
C4	C5	1.499078
C4	C7	1.508236
C5	C9	1.483441
C5	C6	1.509112
C5	H26	1.085932
C6	H27	1.084875
C6	C10	1.472438
C7	H28	1.087840
C7	H30	1.092085
C7	H29	1.091593
C8	H32	1.091383
C8	H31	1.089365
C8	H33	1.091791
C9	H34	1.086405
C9	C11	1.336252
C11	C13	1.497927
C11	C12	1.498575
C12	H37	1.093037
C12	H36	1.093096
C12	H35	1.089905
C13	H38	1.093007
C13	H39	1.088487
C13	H40	1.093083
C14	H41	1.092306
C14	H42	1.090234
C14	C15	1.489214
C15	C16	1.432192
C15	C17	1.351870
C16	H43	1.078822
C16	C18	1.353385
C17	H44	1.079203
C18	C19	1.484445
C19	H46	1.093042
C19	H45	1.091041
C19	C20	1.510256
C20	C21	1.390289
C20	C22	1.393297
C21	C23	1.390138
C21	H47	1.083549
C22	C24	1.386889
C22	H48	1.084079
C23	C25	1.387458
C23	H49	1.082416
C24	H50	1.082432
C24	C25	1.390047
C25	H51	1.082249

Solvation input


CPCM Dielectric	-0.03365612Eh
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	-1079.74024103	Eh
Nuclear Repulsion	2057.97888638	Eh
Electronic Energy	-3137.71912742	Eh
One Electron Energy	-5555.52237897	Eh
Two Electron Energy	2417.80325155	Eh
Potential Energy	-2154.58679773	Eh
Kinetic Energy	1074.84655670	Eh
Virial Ratio	2.00455291
Dispersion correction	-0.022752074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.09375	25.43306	-0.66069
y	-15.96837	16.55716	0.58879
z	4.55540	-4.81311	-0.25771
μ [Debye]			2.34287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74024103	Eh
Final Single Point Energy	-1079.76299311
CPCM Dielectric	-0.03365612	Eh
Nuclear Repulsion	2057.97888638	Eh
Dispersion correction	-0.022752074	Eh

Report data

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