Bioresmethrin_CONF50_water

Title:	Bioresmethrin_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454743
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_CONF50_water
O	-1.766812	2.318578	0.330546
O	-0.877510	1.220902	2.067979
O	1.955632	3.041628	-1.729042
C	-1.621241	-1.118602	0.035560
C	-2.419173	-1.209542	1.304966
C	-2.366122	0.098691	0.567310
C	-0.116007	-1.194938	0.117885
C	-2.178221	-1.733681	-1.223215
C	-3.702086	-1.952972	1.371684
C	-1.596207	1.240355	1.093674
C	-3.848165	-3.186199	1.864301
C	-5.188840	-3.854029	1.903457
C	-2.715490	-4.003440	2.405255
C	-0.892795	3.447863	0.523917
C	0.414718	3.192429	-0.137183
C	1.544384	2.472286	0.371289
C	0.728681	3.512153	-1.414761
C	2.445680	2.402890	-0.635628
C	3.745453	1.691187	-0.770489
C	3.523529	0.232044	-1.094205
C	3.653405	-0.737500	-0.104801
C	3.129505	-0.161153	-2.371152
C	3.398037	-2.074155	-0.383199
C	2.869148	-1.495346	-2.650692
C	3.002239	-2.457085	-1.656808
H	-1.811107	-1.249306	2.204153
H	-3.244942	0.373353	-0.007479
H	0.282556	-0.855985	1.072019
H	0.200228	-2.231510	-0.012790
H	0.354212	-0.607445	-0.674431
H	-1.955337	-2.802393	-1.254903
H	-3.258563	-1.618239	-1.304015
H	-1.727417	-1.276276	-2.105872
H	-4.581467	-1.447721	0.982104
H	-5.467533	-4.115599	2.927482
H	-5.176624	-4.790452	1.339728
H	-5.975469	-3.222144	1.491404
H	-1.753142	-3.496649	2.354784
H	-2.624916	-4.941056	1.850630
H	-2.897797	-4.280348	3.446754
H	-0.782460	3.676263	1.583811
H	-1.409290	4.281173	0.051593
H	1.666473	2.052830	1.356523
H	0.201443	4.055051	-2.183665
H	4.295209	1.780260	0.167044
H	4.352097	2.167021	-1.543583
H	3.956981	-0.444621	0.893244
H	3.025657	0.580625	-3.154420
H	3.505639	-2.815507	0.398054
H	2.563198	-1.785359	-3.647553
H	2.800191	-3.497596	-1.875028

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	1.441035
O1	C10	1.331929
O2	C10	1.210857
O3	C17	1.351138
O3	C18	1.357825
C4	C6	1.522960
C4	C5	1.502118
C4	C8	1.507668
C4	C7	1.509415
C5	C6	1.502805
C5	H26	1.086215
C5	C9	1.484252
C6	C10	1.474186
C6	H27	1.085424
C7	H28	1.088170
C7	H29	1.091587
C7	H30	1.092712
C8	H32	1.089493
C8	H31	1.092166
C8	H33	1.091571
C9	C11	1.335986
C9	H34	1.086445
C11	C12	1.498312
C11	C13	1.497821
C12	H35	1.093031
C12	H37	1.089886
C12	H36	1.093082
C13	H40	1.092993
C13	H38	1.088806
C13	H39	1.093131
C14	H41	1.089824
C14	H42	1.088238
C14	C15	1.487242
C15	C16	1.432932
C15	C17	1.353884
C16	H43	1.077745
C16	C18	1.353156
C17	H44	1.078857
C18	C19	1.487991
C19	H45	1.090474
C19	H46	1.091838
C19	C20	1.511006
C20	C22	1.393001
C20	C21	1.391332
C21	H47	1.083527
C21	C23	1.389016
C22	H48	1.083756
C22	C24	1.387804
C23	C25	1.387578
C23	H49	1.082376
C24	C25	1.389410
C24	H50	1.082333
C25	H51	1.082177

Solvation input


CPCM Dielectric	-0.02944479Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73871185	Eh
Nuclear Repulsion	2180.95303516	Eh
Electronic Energy	-3260.69174701	Eh
One Electron Energy	-5801.62053767	Eh
Two Electron Energy	2540.92879066	Eh
Potential Energy	-2154.60208159	Eh
Kinetic Energy	1074.86336974	Eh
Virial Ratio	2.00453578
Dispersion correction	-0.026840345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.16560	13.96795	-0.19765
y	-24.47393	24.12357	-0.35036
z	3.77146	-4.57796	-0.80650
μ [Debye]			2.29081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73871185	Eh
Final Single Point Energy	-1079.7655522
CPCM Dielectric	-0.02944479	Eh
Nuclear Repulsion	2180.95303516	Eh
Dispersion correction	-0.026840345	Eh

Report data

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