Bioresmethrin_CONF460_water

Title:	Bioresmethrin_CONF460_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454727
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_CONF460_water
O	-1.877563	2.336517	0.063162
O	-1.594169	0.854449	-1.591100
O	2.062749	2.125990	1.766169
C	-4.121547	-0.548850	-0.324416
C	-2.870563	-1.165482	0.191480
C	-3.042051	0.351910	0.249160
C	-4.393301	-0.576972	-1.808231
C	-5.380399	-0.627170	0.505799
C	-2.777125	-1.938651	1.452240
C	-2.118813	1.173986	-0.545791
C	-1.628375	-2.223650	2.073857
C	-1.600847	-3.030802	3.335382
C	-0.288260	-1.759501	1.589422
C	-0.741022	3.114469	-0.358741
C	0.493775	2.557310	0.255166
C	1.314446	1.479512	-0.217203
C	1.000393	2.904909	1.460393
C	2.246648	1.255979	0.738558
C	3.346265	0.263342	0.885595
C	3.606494	-0.462158	-0.405393
C	4.581603	-0.008628	-1.288565
C	2.854215	-1.580658	-0.753026
C	4.805412	-0.662205	-2.492856
C	3.071294	-2.233564	-1.958653
C	4.048605	-1.775879	-2.832475
H	-2.180271	-1.477178	-0.587397
H	-3.268335	0.758951	1.227511
H	-4.961265	0.302121	-2.118004
H	-3.489052	-0.624559	-2.410335
H	-4.992765	-1.456297	-2.051143
H	-5.186877	-0.541785	1.574796
H	-6.066315	0.175872	0.230952
H	-5.895672	-1.574202	0.334162
H	-3.704255	-2.298113	1.888941
H	-1.016472	-3.944729	3.201622
H	-2.599934	-3.314641	3.665344
H	-1.121071	-2.474404	4.144594
H	0.166727	-1.082963	2.318672
H	-0.326850	-1.236037	0.635494
H	0.398232	-2.603508	1.485415
H	-0.938425	4.118948	0.010686
H	-0.679014	3.160949	-1.445525
H	1.216389	0.947516	-1.149432
H	0.721677	3.656701	2.182573
H	3.081962	-0.453883	1.669663
H	4.255010	0.769690	1.221269
H	5.175255	0.860244	-1.029556
H	2.092600	-1.944960	-0.073293
H	5.572872	-0.301754	-3.165636
H	2.477346	-3.101467	-2.214547
H	4.222148	-2.286414	-3.770836

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	1.334355
O1	C14	1.440464
O2	C10	1.212446
O3	C18	1.358942
O3	C17	1.352337
C4	C7	1.508757
C4	C6	1.518443
C4	C5	1.487059
C4	C8	1.510000
C5	H26	1.086419
C5	C9	1.481903
C5	C6	1.528141
C6	H27	1.083539
C6	C10	1.469736
C7	H29	1.087410
C7	H28	1.091488
C7	H30	1.091593
C8	H33	1.091712
C8	H32	1.091283
C8	H31	1.089723
C9	H34	1.086044
C9	C11	1.336884
C11	C12	1.497898
C11	C13	1.498673
C12	H37	1.092972
C12	H35	1.093000
C12	H36	1.089777
C13	H38	1.093857
C13	H39	1.088799
C13	H40	1.092903
C14	H42	1.089543
C14	H41	1.088312
C14	C15	1.487290
C15	C16	1.434671
C15	C17	1.352797
C16	C18	1.353679
C16	H43	1.077815
C17	H44	1.079082
C18	C19	1.488659
C19	H45	1.095002
C19	H46	1.093107
C19	C20	1.503569
C20	C22	1.392054
C20	C21	1.391589
C21	H47	1.083719
C21	C23	1.388370
C22	C24	1.388145
C22	H48	1.083887
C23	C25	1.388657
C23	H49	1.082383
C24	C25	1.388588
C24	H50	1.082364
C25	H51	1.082259

Solvation input


CPCM Dielectric	-0.02895331Eh
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	-1079.73823182	Eh
Nuclear Repulsion	2176.02212089	Eh
Electronic Energy	-3255.76035271	Eh
One Electron Energy	-5791.46190171	Eh
Two Electron Energy	2535.70154900	Eh
Potential Energy	-2154.59414212	Eh
Kinetic Energy	1074.85591030	Eh
Virial Ratio	2.00454230
Dispersion correction	-0.025814188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.23235	15.12999	-0.10236
y	-15.11673	15.06333	-0.05340
z	4.94217	-3.90303	1.03914
μ [Debye]			2.65754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73823182	Eh
Final Single Point Energy	-1079.76404601
CPCM Dielectric	-0.02895331	Eh
Nuclear Repulsion	2176.02212089	Eh
Dispersion correction	-0.025814188	Eh

Report data

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