Bioresmethrin_CONF89_gas

Title:	Bioresmethrin_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454440
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_CONF89_gas
O	-1.606881	1.936542	0.281469
O	-0.845387	0.660627	1.955458
O	2.408098	2.636963	-1.264908
C	-1.859871	-1.561712	-0.075297
C	-2.687781	-1.506249	1.164893
C	-2.423083	-0.230498	0.397906
C	-0.382619	-1.848758	0.046043
C	-2.468311	-2.108046	-1.344107
C	-4.059466	-2.069731	1.242625
C	-1.541561	0.802824	0.982197
C	-5.000057	-1.656826	2.093316
C	-6.353393	-2.298756	2.138606
C	-4.789490	-0.535202	3.064285
C	-0.698166	2.985939	0.633632
C	0.670829	2.721112	0.113830
C	1.718430	1.961557	0.726152
C	1.160480	3.102866	-1.089849
C	2.742586	1.940021	-0.157001
C	4.051201	1.236451	-0.159868
C	4.024996	0.025187	-1.063584
C	4.652268	0.037302	-2.302072
C	3.328166	-1.115751	-0.676696
C	4.588538	-1.068604	-3.138999
C	3.264212	-2.222067	-1.507283
C	3.894260	-2.201135	-2.744465
H	-2.111667	-1.575413	2.084071
H	-3.237506	0.156794	-0.203973
H	0.034798	-1.504689	0.989817
H	-0.212221	-2.925371	-0.019125
H	0.179144	-1.375972	-0.761743
H	-2.388813	-3.196908	-1.373094
H	-3.521997	-1.849677	-1.448489
H	-1.944436	-1.715954	-2.217151
H	-4.293461	-2.895533	0.577239
H	-6.453533	-3.098301	1.405489
H	-7.141968	-1.566386	1.948044
H	-6.554971	-2.721909	3.125906
H	-4.939955	-0.879473	4.090718
H	-5.517851	0.262545	2.896743
H	-3.795363	-0.097230	3.003192
H	-0.687233	3.136786	1.714025
H	-1.118845	3.878540	0.172106
H	1.690155	1.484325	1.691186
H	0.743653	3.688772	-1.893498
H	4.273269	0.934373	0.865413
H	4.851602	1.915764	-0.464600
H	5.193788	0.920358	-2.619321
H	2.822896	-1.134156	0.282115
H	5.081197	-1.042918	-4.102201
H	2.719835	-3.101652	-1.188657
H	3.844097	-3.063984	-3.395398

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	1.334392
O1	C14	1.432137
O2	C10	1.205037
O3	C17	1.343228
O3	C18	1.350951
C4	C5	1.492174
C4	C6	1.520940
C4	C8	1.509490
C4	C7	1.509766
C5	C6	1.511911
C5	C9	1.484949
C5	H26	1.087005
C6	C10	1.478591
C6	H27	1.084222
C7	H30	1.091615
C7	H28	1.087810
C7	H29	1.091961
C8	H33	1.091049
C8	H31	1.092145
C8	H32	1.089910
C9	H34	1.086021
C9	C11	1.333746
C11	C12	1.498547
C11	C13	1.498386
C12	H35	1.089385
C12	H36	1.092946
C12	H37	1.092911
C13	H40	1.088044
C13	H39	1.093152
C13	H38	1.093036
C14	H41	1.090928
C14	H42	1.089364
C14	C15	1.488111
C15	C16	1.431548
C15	C17	1.354377
C16	C18	1.352523
C16	H43	1.076959
C17	H44	1.078370
C18	C19	1.485763
C19	C20	1.511473
C19	H45	1.091681
C19	H46	1.093147
C20	C21	1.388333
C20	C22	1.391759
C21	H47	1.083365
C21	C23	1.388357
C22	H48	1.083953
C22	C24	1.384883
C23	C25	1.385751
C23	H49	1.082188
C24	C25	1.388531
C24	H50	1.082376
C25	H51	1.082007

Total SCF energy

	Value	Units
Total Energy	-1079.73160561	Eh
Nuclear Repulsion	2142.73838275	Eh
Electronic Energy	-3222.46998836	Eh
One Electron Energy	-5723.91663089	Eh
Two Electron Energy	2501.44664253	Eh
Potential Energy	-2154.64576601	Eh
Kinetic Energy	1074.91416039	Eh
Virial Ratio	2.00448170
Dispersion correction	-0.025015962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.99730	20.69212	-0.30518
y	-16.13327	16.16911	0.03584
z	4.79184	-5.15392	-0.36208
μ [Debye]			1.20708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73160561	Eh
Final Single Point Energy	-1079.75662158
Nuclear Repulsion	2142.73838275	Eh
Dispersion correction	-0.025015962	Eh

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