Bioresmethrin_CONF223_gas

Title:	Bioresmethrin_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454351
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_CONF223_gas
O	-1.572479	1.713535	-0.374072
O	-1.417632	1.231178	1.804538
O	2.670701	2.014823	0.669984
C	-1.833834	-1.662594	0.572097
C	-3.001357	-1.227182	1.394402
C	-2.478354	-0.308774	0.316102
C	-0.470408	-1.747650	1.214848
C	-2.049905	-2.693469	-0.510033
C	-4.333177	-1.874699	1.269760
C	-1.776000	0.936289	0.692776
C	-5.509551	-1.250890	1.344566
C	-6.800799	-2.005131	1.241822
C	-5.646853	0.227511	1.541937
C	-0.782926	2.889571	-0.169530
C	0.668379	2.566322	-0.104707
C	1.567004	2.394569	-1.204855
C	1.404108	2.316780	1.004494
C	2.766698	2.059561	-0.676294
C	4.073574	1.686905	-1.281648
C	4.253788	0.189470	-1.374840
C	4.576321	-0.558987	-0.246863
C	4.067015	-0.470719	-2.583367
C	4.707476	-1.936372	-0.327510
C	4.199824	-1.848890	-2.668356
C	4.519299	-2.586588	-1.538959
H	-2.742576	-0.900975	2.399174
H	-3.054939	-0.244334	-0.599997
H	-0.313629	-2.752599	1.610514
H	0.319979	-1.552340	0.488171
H	-0.347803	-1.048135	2.037932
H	-3.022239	-2.593865	-0.992541
H	-1.283993	-2.602456	-1.281838
H	-1.985855	-3.703646	-0.099688
H	-4.333801	-2.954073	1.144308
H	-6.641977	-3.073052	1.096980
H	-7.404971	-1.638569	0.407986
H	-7.404382	-1.874225	2.143330
H	-4.690142	0.731558	1.657111
H	-6.244568	0.441528	2.431343
H	-6.172366	0.685153	0.699650
H	-1.109928	3.418982	0.726381
H	-0.997129	3.520415	-1.031391
H	1.338782	2.500438	-2.253495
H	1.158487	2.310029	2.053238
H	4.889699	2.128649	-0.703237
H	4.127729	2.128251	-2.278113
H	4.723143	-0.061127	0.703915
H	3.814998	0.098669	-3.470492
H	4.959186	-2.504381	0.558703
H	4.054256	-2.345621	-3.618902
H	4.624574	-3.661562	-1.602595

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	1.431186
O1	C10	1.335551
O2	C10	1.204741
O3	C17	1.344371
O3	C18	1.350437
C4	C5	1.492943
C4	C8	1.510098
C4	C6	1.521108
C4	C7	1.509733
C5	H26	1.087633
C5	C6	1.509880
C5	C9	1.486122
C6	C10	1.478298
C6	H27	1.084362
C7	H28	1.091354
C7	H30	1.087116
C7	H29	1.091291
C8	H33	1.092219
C8	H31	1.090031
C8	H32	1.091140
C9	C11	1.333638
C9	H34	1.086640
C11	C12	1.498919
C11	C13	1.497824
C12	H35	1.089339
C12	H37	1.092779
C12	H36	1.093011
C13	H38	1.087485
C13	H39	1.092753
C13	H40	1.093182
C14	C15	1.488280
C14	H41	1.090808
C14	H42	1.089335
C15	C17	1.354214
C15	C16	1.430857
C16	H43	1.078397
C16	C18	1.353097
C17	H44	1.077144
C18	C19	1.487700
C19	H45	1.093507
C19	H46	1.091174
C19	C20	1.511117
C20	C21	1.391599
C20	C22	1.389702
C21	H47	1.083236
C21	C23	1.385964
C22	C24	1.387161
C22	H48	1.083839
C23	C25	1.387732
C23	H49	1.082296
C24	C25	1.386290
C24	H50	1.082344
C25	H51	1.081990

Total SCF energy

	Value	Units
Total Energy	-1079.73163386	Eh
Nuclear Repulsion	2118.27020069	Eh
Electronic Energy	-3198.00183454	Eh
One Electron Energy	-5675.05051352	Eh
Two Electron Energy	2477.04867897	Eh
Potential Energy	-2154.64196473	Eh
Kinetic Energy	1074.91033087	Eh
Virial Ratio	2.00448531
Dispersion correction	-0.023644888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.01859	21.89614	-0.12245
y	-14.85661	14.73082	-0.12579
z	1.34755	-2.05265	-0.70510
μ [Debye]			1.84694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73163386	Eh
Final Single Point Energy	-1079.75527875
Nuclear Repulsion	2118.27020069	Eh
Dispersion correction	-0.023644888	Eh

Report data

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