Bioresmethrin_CONF98_water

Title:	Bioresmethrin_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454801
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_CONF98_water
O	-1.667616	1.889896	0.655617
O	-1.992848	1.745857	-1.552791
O	2.569213	2.452910	0.581185
C	-1.301172	-1.202284	0.194800
C	-2.463313	-0.869572	1.086851
C	-2.344165	-0.183822	-0.247513
C	0.081425	-0.758563	0.608905
C	-1.300229	-2.510230	-0.556416
C	-3.582983	-1.822886	1.298177
C	-1.992746	1.233979	-0.453432
C	-3.681996	-2.670241	2.325762
C	-4.854253	-3.592137	2.464819
C	-2.654247	-2.781294	3.409113
C	-1.009557	3.168926	0.531776
C	0.432190	2.951494	0.243013
C	1.045960	2.646844	-1.015053
C	1.410410	2.820041	1.169490
C	2.336580	2.338893	-0.751507
C	3.416746	1.761229	-1.594227
C	3.305808	0.253633	-1.579673
C	3.848243	-0.491922	-0.536389
C	2.576066	-0.403211	-2.566633
C	3.660130	-1.866752	-0.479529
C	2.387695	-1.777751	-2.512958
C	2.926215	-2.513346	-1.465197
H	-2.198893	-0.265662	1.949374
H	-3.006172	-0.546130	-1.027698
H	0.588688	-1.581274	1.116830
H	0.686468	-0.487489	-0.259235
H	0.073776	0.085112	1.296235
H	-2.289685	-2.788932	-0.917511
H	-0.633554	-2.454781	-1.419715
H	-0.939655	-3.317979	0.084534
H	-4.370598	-1.826307	0.549852
H	-5.568701	-3.475633	1.650118
H	-5.382932	-3.416838	3.405333
H	-4.530236	-4.635833	2.484380
H	-3.092505	-2.555138	4.384466
H	-1.801015	-2.121145	3.262555
H	-2.276036	-3.804409	3.473428
H	-1.146082	3.645628	1.500463
H	-1.500054	3.783931	-0.221765
H	0.580758	2.636262	-1.986990
H	1.423568	2.954249	2.239819
H	4.396855	2.082025	-1.236029
H	3.303924	2.133775	-2.612656
H	4.420753	0.003735	0.238697
H	2.145771	0.168324	-3.380776
H	4.086050	-2.433655	0.338307
H	1.817893	-2.273716	-3.288310
H	2.778337	-3.584415	-1.419245

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	1.443709
O1	C10	1.328882
O2	C10	1.212687
O3	C18	1.357640
O3	C17	1.350449
C4	C6	1.523398
C4	C5	1.502339
C4	C8	1.508327
C4	C7	1.509949
C5	H26	1.085620
C5	C9	1.485640
C5	C6	1.504984
C6	C10	1.475147
C6	H27	1.085453
C7	H30	1.088241
C7	H29	1.092348
C7	H28	1.091859
C8	H32	1.092161
C8	H31	1.089535
C8	H33	1.092378
C9	H34	1.086434
C9	C11	1.335569
C11	C12	1.497804
C11	C13	1.497414
C12	H37	1.093010
C12	H35	1.089838
C12	H36	1.093068
C13	H39	1.088706
C13	H40	1.092678
C13	H38	1.092946
C14	H41	1.088227
C14	H42	1.089331
C14	C15	1.486370
C15	C16	1.432569
C15	C17	1.353719
C16	C18	1.352771
C16	H43	1.077584
C17	H44	1.078791
C18	C19	1.486819
C19	C20	1.511742
C19	H45	1.091709
C19	H46	1.090283
C20	C21	1.392311
C20	C22	1.392141
C21	C23	1.388804
C21	H47	1.083606
C22	C24	1.388425
C22	H48	1.083806
C23	H49	1.082424
C23	C25	1.388617
C24	H50	1.082509
C24	C25	1.388851
C25	H51	1.082205

Solvation input


CPCM Dielectric	-0.02992014Eh
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	-1079.73596066	Eh
Nuclear Repulsion	2217.23949061	Eh
Electronic Energy	-3296.97545128	Eh
One Electron Energy	-5873.87038012	Eh
Two Electron Energy	2576.89492884	Eh
Potential Energy	-2154.59959015	Eh
Kinetic Energy	1074.86362948	Eh
Virial Ratio	2.00453298
Dispersion correction	-0.028743254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.46029	11.91276	0.45247
y	-22.34231	21.65799	-0.68432
z	9.56053	-8.39348	1.16705
μ [Debye]			3.62600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73596066	Eh
Final Single Point Energy	-1079.76470392
CPCM Dielectric	-0.02992014	Eh
Nuclear Repulsion	2217.23949061	Eh
Dispersion correction	-0.028743254	Eh

Report data

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