Bioresmethrin_CONF187_gas

Title:	Bioresmethrin_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454339
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_CONF187_gas
O	-1.281521	1.621232	1.204378
O	-2.594853	1.928039	-0.580449
O	1.415353	1.573514	-2.249894
C	-4.488250	-0.062993	0.964675
C	-3.748200	-0.762151	-0.123521
C	-2.978042	0.073894	0.880578
C	-5.382714	1.100806	0.614246
C	-4.993170	-0.873512	2.135283
C	-3.581243	-2.237711	-0.159383
C	-2.303227	1.299685	0.405601
C	-2.487008	-2.876582	-0.576806
C	-2.420984	-4.373812	-0.604930
C	-1.250774	-2.174557	-1.051625
C	-0.400458	2.649253	0.740001
C	0.533177	2.121306	-0.290893
C	1.716818	1.346508	-0.070289
C	0.406049	2.215988	-1.634908
C	2.209243	1.042783	-1.293733
C	3.392539	0.260833	-1.748719
C	4.246258	-0.158816	-0.583870
C	4.015824	-1.364200	0.069238
C	5.254610	0.674534	-0.112383
C	4.779292	-1.732623	1.167451
C	6.020988	0.310112	0.983989
C	5.784340	-0.895504	1.627919
H	-3.834114	-0.284229	-1.096633
H	-2.426240	-0.474598	1.635294
H	-6.389166	0.738495	0.395957
H	-5.458572	1.797827	1.451021
H	-5.032478	1.654504	-0.253044
H	-5.970155	-1.307051	1.911299
H	-4.321084	-1.690328	2.398357
H	-5.108342	-0.242209	3.017836
H	-4.435899	-2.831891	0.152552
H	-2.244783	-4.739348	-1.619659
H	-3.338570	-4.832645	-0.238667
H	-1.592931	-4.742395	0.005722
H	-1.352543	-1.091957	-1.080978
H	-0.983689	-2.509004	-2.057344
H	-0.397959	-2.411596	-0.409361
H	0.144108	2.970373	1.627260
H	-0.966104	3.501592	0.361986
H	2.141642	1.058225	0.877647
H	-0.335467	2.681508	-2.262974
H	3.982861	0.858060	-2.450302
H	3.061289	-0.620279	-2.307829
H	3.229003	-2.020390	-0.283958
H	5.440334	1.620120	-0.607819
H	4.589679	-2.675716	1.663147
H	6.804502	0.968513	1.335593
H	6.382741	-1.182839	2.482342

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	1.336159
O1	C14	1.431344
O2	C10	1.205060
O3	C18	1.351362
O3	C17	1.345242
C4	C5	1.490190
C4	C6	1.518729
C4	C7	1.509071
C4	C8	1.510698
C5	C6	1.516684
C5	H26	1.087537
C5	C9	1.485408
C6	H27	1.083940
C6	C10	1.477681
C7	H30	1.086940
C7	H28	1.091726
C7	H29	1.091689
C8	H31	1.092074
C8	H32	1.089998
C8	H33	1.091196
C9	H34	1.086642
C9	C11	1.334072
C11	C12	1.498949
C11	C13	1.498855
C12	H35	1.092858
C12	H36	1.089330
C12	H37	1.092896
C13	H39	1.093005
C13	H38	1.087769
C13	H40	1.093611
C14	H41	1.089449
C14	H42	1.090565
C14	C15	1.487664
C15	C16	1.431777
C15	C17	1.353330
C16	H43	1.078038
C16	C18	1.353346
C17	H44	1.077507
C18	C19	1.489512
C19	H45	1.094248
C19	C20	1.503933
C19	H46	1.094847
C20	C21	1.390180
C20	C22	1.390520
C21	C23	1.387332
C21	H47	1.083707
C22	C24	1.386424
C22	H48	1.083551
C23	C25	1.386694
C23	H49	1.082170
C24	C25	1.387140
C24	H50	1.082133
C25	H51	1.081981

Total SCF energy

	Value	Units
Total Energy	-1079.73259441	Eh
Nuclear Repulsion	2121.61271433	Eh
Electronic Energy	-3201.34530874	Eh
One Electron Energy	-5681.54300076	Eh
Two Electron Energy	2480.19769202	Eh
Potential Energy	-2154.63724338	Eh
Kinetic Energy	1074.90464897	Eh
Virial Ratio	2.00449151
Dispersion correction	-0.023959320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.87793	17.33115	0.45323
y	-15.69115	15.19911	-0.49203
z	4.71582	-4.22172	0.49411
μ [Debye]			2.11390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73259441	Eh
Final Single Point Energy	-1079.75655373
Nuclear Repulsion	2121.61271433	Eh
Dispersion correction	-0.023959320	Eh

Report data

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