Bioresmethrin_CONF781_gas

Title:	Bioresmethrin_CONF781_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454432
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_CONF781_gas
O	-1.181683	1.088126	0.062966
O	-3.237240	1.963901	0.048871
O	3.000727	2.406687	0.226802
C	-3.840066	-0.689497	1.657951
C	-4.369477	-0.784850	0.266714
C	-2.929672	-0.372178	0.482220
C	-4.343887	0.412336	2.557851
C	-3.510252	-1.961342	2.402672
C	-4.691269	-2.092384	-0.361809
C	-2.509403	1.013020	0.178928
C	-4.531498	-2.390131	-1.652034
C	-4.909049	-3.735361	-2.194205
C	-3.977929	-1.426555	-2.657397
C	-0.627779	2.376712	-0.213903
C	0.846379	2.225477	-0.269266
C	1.612169	1.489141	-1.227487
C	1.752218	2.753181	0.585040
C	2.910810	1.634028	-0.875316
C	4.173961	1.082490	-1.428667
C	4.823135	0.085847	-0.497135
C	6.043919	0.355906	0.105658
C	4.190012	-1.121477	-0.217975
C	6.626316	-0.562560	0.968860
C	4.768330	-2.041298	0.640410
C	5.990747	-1.763872	1.237445
H	-5.014811	0.041408	-0.022881
H	-2.175710	-1.123262	0.275398
H	-4.618001	1.311537	2.011695
H	-5.228777	0.068169	3.096675
H	-3.592337	0.684753	3.301483
H	-4.399234	-2.363275	2.893698
H	-3.112813	-2.738043	1.749270
H	-2.766180	-1.768373	3.177206
H	-5.118630	-2.850431	0.289279
H	-5.680476	-3.648040	-2.963484
H	-5.285274	-4.400022	-1.417305
H	-4.052486	-4.222309	-2.667349
H	-3.747973	-0.452335	-2.231837
H	-4.688320	-1.273514	-3.473944
H	-3.065274	-1.821137	-3.112250
H	-0.917812	3.090872	0.560625
H	-1.021972	2.752632	-1.161732
H	1.235604	0.922382	-2.063895
H	1.652833	3.377404	1.458511
H	4.874915	1.891525	-1.652099
H	3.940263	0.606058	-2.383277
H	6.545248	1.294737	-0.097276
H	3.228988	-1.337517	-0.670194
H	7.577323	-0.335771	1.432878
H	4.264054	-2.976416	0.846127
H	6.442964	-2.480685	1.909990

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	1.429657
O1	C10	1.334889
O2	C10	1.204507
O3	C17	1.344309
O3	C18	1.348981
C4	C6	1.520478
C4	C7	1.509202
C4	C5	1.491613
C4	C8	1.510290
C5	C6	1.513202
C5	H26	1.087669
C5	C9	1.486014
C6	H27	1.084141
C6	C10	1.478981
C7	H30	1.091800
C7	H28	1.087192
C7	H29	1.091702
C8	H33	1.091230
C8	H32	1.090026
C8	H31	1.092221
C9	H34	1.086825
C9	C11	1.333739
C11	C13	1.498557
C11	C12	1.498712
C12	H35	1.092939
C12	H36	1.089446
C12	H37	1.093016
C13	H38	1.087697
C13	H39	1.093081
C13	H40	1.093401
C14	H42	1.093199
C14	C15	1.482929
C14	H41	1.092720
C15	C16	1.430669
C15	C17	1.352351
C16	C18	1.353324
C16	H43	1.078237
C17	H44	1.078185
C18	C19	1.485241
C19	H45	1.093525
C19	H46	1.092192
C19	C20	1.510787
C20	C22	1.391548
C20	C21	1.388022
C21	C23	1.388483
C21	H47	1.083474
C22	C24	1.384683
C22	H48	1.083855
C23	H49	1.082202
C23	C25	1.385365
C24	C25	1.388423
C24	H50	1.082155
C25	H51	1.081960

Total SCF energy

	Value	Units
Total Energy	-1079.73213213	Eh
Nuclear Repulsion	2041.87803711	Eh
Electronic Energy	-3121.61016925	Eh
One Electron Energy	-5521.89435194	Eh
Two Electron Energy	2400.28418270	Eh
Potential Energy	-2154.64154414	Eh
Kinetic Energy	1074.90941201	Eh
Virial Ratio	2.00448663
Dispersion correction	-0.021825646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.81198	23.24881	0.43683
y	-16.80416	16.18818	-0.61599
z	-0.73421	0.58488	-0.14932
μ [Debye]			1.95662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73213213	Eh
Final Single Point Energy	-1079.75395778
Nuclear Repulsion	2041.87803711	Eh
Dispersion correction	-0.021825646	Eh

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