Bioresmethrin_CONF97_water

Title:	Bioresmethrin_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454800
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_CONF97_water
O	-1.629654	1.733142	0.684316
O	-1.911102	1.627167	-1.532588
O	2.587016	2.284802	0.656562
C	-1.197890	-1.350086	0.105658
C	-2.315759	-1.046007	1.064617
C	-2.262584	-0.330185	-0.265661
C	0.195883	-0.890293	0.464822
C	-1.200504	-2.636973	-0.682571
C	-3.423167	-1.989922	1.314404
C	-1.923741	1.095932	-0.442527
C	-3.946980	-2.307225	2.503125
C	-5.090858	-3.271286	2.603112
C	-3.488209	-1.751131	3.817246
C	-0.985958	3.023357	0.605176
C	0.460199	2.829193	0.322678
C	1.094145	2.623458	-0.945389
C	1.420345	2.614437	1.252934
C	2.377742	2.284325	-0.685742
C	3.470016	1.770691	-1.553557
C	3.373600	0.264372	-1.635625
C	3.929043	-0.540435	-0.644667
C	2.644839	-0.336316	-2.658421
C	3.754651	-1.917922	-0.673316
C	2.470578	-1.713404	-2.690586
C	3.022527	-2.508683	-1.694796
H	-2.009374	-0.451231	1.917066
H	-2.958878	-0.675313	-1.023126
H	0.750200	-1.718353	0.910248
H	0.744179	-0.569455	-0.423661
H	0.205381	-0.073886	1.184550
H	-2.191273	-2.920228	-1.034920
H	-0.554083	-2.544470	-1.558048
H	-0.813217	-3.457348	-0.074824
H	-3.855881	-2.458085	0.434652
H	-5.428099	-3.615151	1.625480
H	-5.943716	-2.815321	3.113009
H	-4.813780	-4.148559	3.193424
H	-2.549039	-1.204781	3.761416
H	-3.360959	-2.553048	4.547812
H	-4.241154	-1.075731	4.232200
H	-1.137839	3.466653	1.587164
H	-1.476493	3.656564	-0.133294
H	0.645997	2.697599	-1.923023
H	1.416833	2.656829	2.331159
H	4.444445	2.076150	-1.167101
H	3.361401	2.207721	-2.546639
H	4.501576	-0.089042	0.157048
H	2.203255	0.280196	-3.432799
H	4.191265	-2.530701	0.104864
H	1.901111	-2.164922	-3.492879
H	2.884957	-3.581884	-1.716061

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	1.444044
O1	C10	1.327516
O2	C10	1.212684
O3	C17	1.351088
O3	C18	1.358520
C4	C6	1.520411
C4	C5	1.503894
C4	C8	1.509102
C4	C7	1.510964
C5	H26	1.083651
C5	C6	1.511578
C5	C9	1.476388
C6	C10	1.476450
C6	H27	1.085215
C7	H30	1.088402
C7	H28	1.091492
C7	H29	1.092231
C8	H32	1.092189
C8	H31	1.089039
C8	H33	1.091954
C9	C11	1.337206
C9	H34	1.086454
C11	C13	1.498875
C11	C12	1.499289
C12	H37	1.093091
C12	H36	1.093282
C12	H35	1.089834
C13	H39	1.092241
C13	H40	1.093288
C13	H38	1.087959
C14	H42	1.089456
C14	H41	1.088062
C14	C15	1.486228
C15	C16	1.432553
C15	C17	1.354022
C16	C18	1.352793
C16	H43	1.078008
C17	H44	1.079064
C18	C19	1.486602
C19	C20	1.511631
C19	H45	1.091863
C19	H46	1.090415
C20	C21	1.392203
C20	C22	1.392132
C21	H47	1.083650
C21	C23	1.388778
C22	C24	1.388443
C22	H48	1.083856
C23	C25	1.388678
C23	H49	1.082448
C24	H50	1.082513
C24	C25	1.388782
C25	H51	1.082191

Solvation input


CPCM Dielectric	-0.03078828Eh
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	-1079.73698374	Eh
Nuclear Repulsion	2211.81277176	Eh
Electronic Energy	-3291.54975549	Eh
One Electron Energy	-5863.03486972	Eh
Two Electron Energy	2571.48511422	Eh
Potential Energy	-2154.59443534	Eh
Kinetic Energy	1074.85745160	Eh
Virial Ratio	2.00453970
Dispersion correction	-0.028167152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.16210	13.51646	0.35436
y	-19.85886	19.36002	-0.49884
z	9.81924	-8.67892	1.14032
μ [Debye]			3.28939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73698374	Eh
Final Single Point Energy	-1079.76515089
CPCM Dielectric	-0.03078828	Eh
Nuclear Repulsion	2211.81277176	Eh
Dispersion correction	-0.028167152	Eh

Report data

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