Bioresmethrin_CONF201_gas

Title:	Bioresmethrin_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454346
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_CONF201_gas
O	-1.754579	1.783022	0.094425
O	-2.070550	0.172229	-1.426727
O	2.607604	1.128408	0.443206
C	-4.765712	-0.241386	0.117414
C	-3.765476	-1.252625	0.567517
C	-3.388034	0.213371	0.570215
C	-5.158910	-0.192655	-1.338387
C	-5.896268	0.120330	1.052359
C	-3.935233	-1.999804	1.839250
C	-2.357014	0.689077	-0.376421
C	-3.006392	-2.194396	2.776731
C	-3.315187	-2.979447	4.016097
C	-1.604899	-1.672101	2.689995
C	-0.666310	2.323293	-0.662238
C	0.610750	1.606799	-0.399078
C	1.058627	0.355952	-0.934946
C	1.600426	2.017257	0.428796
C	2.273739	0.119072	-0.389267
C	3.260697	-0.979503	-0.559561
C	4.523376	-0.521835	-1.249389
C	5.653989	-0.180414	-0.517753
C	4.562711	-0.408741	-2.635085
C	6.803650	0.261446	-1.156728
C	5.709525	0.029508	-3.277405
C	6.834766	0.366777	-2.538564
H	-3.306734	-1.814650	-0.243217
H	-3.363361	0.699928	1.538544
H	-5.470462	0.813134	-1.626938
H	-4.355909	-0.499209	-2.003649
H	-6.006651	-0.859255	-1.508606
H	-5.596401	0.087843	2.099715
H	-6.263154	1.125970	0.840990
H	-6.734227	-0.568776	0.927335
H	-4.914131	-2.446471	1.993520
H	-2.654913	-3.845119	4.108354
H	-4.343346	-3.338928	4.028102
H	-3.160372	-2.373702	4.912475
H	-0.888765	-2.491282	2.790747
H	-1.395028	-0.978183	3.507976
H	-1.390316	-1.162374	1.754232
H	-0.591056	3.360332	-0.336146
H	-0.905231	2.320351	-1.726806
H	0.532012	-0.271428	-1.634262
H	1.716359	2.892561	1.047998
H	2.781115	-1.769528	-1.140094
H	3.505806	-1.416709	0.412779
H	5.636725	-0.259725	0.562498
H	3.685036	-0.665755	-3.216526
H	7.676482	0.523994	-0.573290
H	5.725980	0.106893	-4.356670
H	7.731171	0.709169	-3.038578

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	1.334668
O1	C14	1.431349
O2	C10	1.205129
O3	C18	1.350273
O3	C17	1.343379
C4	C6	1.519812
C4	C8	1.510999
C4	C7	1.508753
C4	C5	1.491868
C5	H26	1.087937
C5	C9	1.484722
C5	C6	1.513808
C6	H27	1.083978
C6	C10	1.478316
C7	H28	1.091759
C7	H29	1.086904
C7	H30	1.091785
C8	H33	1.092096
C8	H31	1.089922
C8	H32	1.091143
C9	C11	1.333972
C9	H34	1.086992
C11	C12	1.499229
C11	C13	1.498165
C12	H37	1.092881
C12	H36	1.089257
C12	H35	1.092640
C13	H40	1.086977
C13	H39	1.093005
C13	H38	1.092729
C14	H42	1.091053
C14	H41	1.089701
C14	C15	1.487783
C15	C17	1.353998
C15	C16	1.432608
C16	C18	1.352913
C16	H43	1.077020
C17	H44	1.078429
C18	C19	1.486591
C19	H45	1.091401
C19	H46	1.093925
C19	C20	1.509861
C20	C22	1.390860
C20	C21	1.389297
C21	H47	1.083296
C21	C23	1.387534
C22	C24	1.385576
C22	H48	1.083717
C23	H49	1.082205
C23	C25	1.386194
C24	H50	1.082161
C24	C25	1.387733
C25	H51	1.082030

Total SCF energy

	Value	Units
Total Energy	-1079.73219769	Eh
Nuclear Repulsion	2078.17021984	Eh
Electronic Energy	-3157.90241753	Eh
One Electron Energy	-5594.74912665	Eh
Two Electron Energy	2436.84670912	Eh
Potential Energy	-2154.64378383	Eh
Kinetic Energy	1074.91158615	Eh
Virial Ratio	2.00448466
Dispersion correction	-0.023047884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.31722	22.23750	-0.07972
y	-10.08605	10.20132	0.11527
z	10.62078	-10.06864	0.55214
μ [Debye]			1.44795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73219769	Eh
Final Single Point Energy	-1079.75524557
Nuclear Repulsion	2078.17021984	Eh
Dispersion correction	-0.023047884	Eh

Report data

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