Bioresmethrin_CONF538_water

Title:	Bioresmethrin_CONF538_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454750
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_CONF538_water
O	-1.654820	1.858694	0.154695
O	-1.969320	0.105767	-1.201749
O	2.806493	1.795757	0.414208
C	-4.693486	-0.030491	0.381327
C	-3.758712	-1.102401	0.853488
C	-3.275486	0.334505	0.790608
C	-5.100744	-0.023928	-1.071702
C	-5.787208	0.464498	1.296803
C	-3.892688	-1.756195	2.170263
C	-2.251985	0.720383	-0.196580
C	-3.825059	-3.068901	2.416931
C	-3.966389	-3.593625	3.814663
C	-3.603410	-4.126536	1.379062
C	-0.624568	2.393079	-0.695904
C	0.717771	1.860805	-0.342205
C	1.247494	0.541610	-0.539110
C	1.711871	2.569465	0.241197
C	2.512738	0.557314	-0.060653
C	3.584650	-0.469674	-0.001564
C	4.717931	-0.156778	-0.948526
C	5.827364	0.565715	-0.519979
C	4.650888	-0.558392	-2.280094
C	6.850496	0.881677	-1.404732
C	5.672984	-0.247161	-3.165526
C	6.776479	0.476152	-2.730241
H	-3.374757	-1.728068	0.055060
H	-3.201363	0.855957	1.738526
H	-6.038161	-0.571157	-1.186755
H	-5.270976	0.993945	-1.427916
H	-4.370658	-0.494482	-1.726177
H	-6.644207	-0.211185	1.264630
H	-5.468880	0.549657	2.334784
H	-6.132293	1.449490	0.977494
H	-4.056735	-1.094089	3.015612
H	-3.085062	-4.170850	4.106572
H	-4.818807	-4.273123	3.893994
H	-4.102434	-2.795215	4.543804
H	-2.654856	-4.641979	1.552607
H	-3.594601	-3.750401	0.357968
H	-4.382199	-4.890618	1.442008
H	-0.653909	3.468884	-0.530495
H	-0.866847	2.210784	-1.743016
H	0.754487	-0.307793	-0.983273
H	1.780128	3.594499	0.571400
H	3.136982	-1.430999	-0.256377
H	3.964668	-0.555251	1.019850
H	5.895803	0.879396	0.514903
H	3.792507	-1.123159	-2.625155
H	7.707682	1.443681	-1.056776
H	5.609449	-0.572374	-4.196010
H	7.574752	0.718605	-3.419528

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	1.438925
O1	C10	1.332573
O2	C10	1.211618
O3	C17	1.351575
O3	C18	1.358501
C4	C6	1.520348
C4	C7	1.509038
C4	C8	1.509748
C4	C5	1.498576
C5	C9	1.476243
C5	H26	1.084605
C5	C6	1.517287
C6	H27	1.084415
C6	C10	1.473430
C7	H29	1.091757
C7	H28	1.091534
C7	H30	1.087559
C8	H32	1.089031
C8	H33	1.091445
C8	H31	1.091801
C9	H34	1.086237
C9	C11	1.337391
C11	C12	1.499655
C11	C13	1.498296
C12	H35	1.093223
C12	H37	1.089777
C12	H36	1.092990
C13	H39	1.088204
C13	H40	1.092838
C13	H38	1.093414
C14	C15	1.486705
C14	H41	1.088842
C14	H42	1.090126
C15	C17	1.353068
C15	C16	1.435149
C16	C18	1.352779
C16	H43	1.077879
C17	H44	1.079068
C18	C19	1.485662
C19	C20	1.509625
C19	H45	1.090634
C19	H46	1.093171
C20	C21	1.391578
C20	C22	1.392430
C21	C23	1.389035
C21	H47	1.083541
C22	H48	1.083904
C22	C24	1.387636
C23	H49	1.082446
C23	C25	1.388129
C24	H50	1.082450
C24	C25	1.389372
C25	H51	1.082192

Solvation input


CPCM Dielectric	-0.03008160Eh
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	-1079.74150552	Eh
Nuclear Repulsion	2033.26746017	Eh
Electronic Energy	-3113.00896570	Eh
One Electron Energy	-5506.01436303	Eh
Two Electron Energy	2393.00539734	Eh
Potential Energy	-2154.58516986	Eh
Kinetic Energy	1074.84366434	Eh
Virial Ratio	2.00455679
Dispersion correction	-0.021496670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.75904	26.30362	-0.45541
y	-15.25178	15.38051	0.12873
z	8.38175	-7.66164	0.72011
μ [Debye]			2.19027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74150552	Eh
Final Single Point Energy	-1079.76300219
CPCM Dielectric	-0.0300816	Eh
Nuclear Repulsion	2033.26746017	Eh
Dispersion correction	-0.021496670	Eh

Report data

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