Bioresmethrin_CONF136_water

Title:	Bioresmethrin_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454667
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_CONF136_water
O	-1.466132	1.785999	1.049361
O	-2.353204	2.141479	-0.971155
O	1.870054	2.941824	-1.491394
C	-1.598282	-1.168992	-0.029608
C	-2.458429	-0.919827	1.173803
C	-2.578282	-0.002119	-0.013081
C	-0.110914	-0.934858	0.078891
C	-1.951306	-2.306341	-0.954625
C	-3.604945	-1.798731	1.523157
C	-2.127258	1.402040	-0.037445
C	-3.515240	-2.884818	2.294369
C	-4.719564	-3.712064	2.623372
C	-2.226575	-3.366640	2.885066
C	-0.792447	3.059534	1.016544
C	0.454872	2.946793	0.217748
C	1.665127	2.292800	0.615548
C	0.641824	3.317993	-1.070145
C	2.486547	2.309196	-0.458767
C	3.805541	1.672937	-0.722055
C	3.615425	0.221504	-1.095844
C	3.240676	-0.137786	-2.387550
C	3.741259	-0.774666	-0.132770
C	2.991431	-1.465215	-2.707230
C	3.497665	-2.103829	-0.451218
C	3.117561	-2.452944	-1.739166
H	-1.918757	-0.510415	2.022602
H	-3.447358	-0.152786	-0.645324
H	0.308562	-0.595642	-0.871090
H	0.154654	-0.209126	0.844072
H	0.384963	-1.872157	0.338499
H	-3.027282	-2.437512	-1.065424
H	-1.531245	-2.138269	-1.947954
H	-1.539349	-3.244514	-0.576283
H	-4.576523	-1.527451	1.119943
H	-4.884027	-3.753401	3.703096
H	-4.587086	-4.745117	2.292168
H	-5.625210	-3.322077	2.159262
H	-2.017581	-4.389496	2.563366
H	-2.285384	-3.394683	3.975726
H	-1.371295	-2.751322	2.611268
H	-0.575007	3.279180	2.059842
H	-1.453079	3.838706	0.637110
H	1.880084	1.848003	1.574836
H	0.023771	3.843887	-1.780496
H	4.419795	1.746976	0.175599
H	4.328954	2.208998	-1.515625
H	3.140868	0.625484	-3.149908
H	4.031835	-0.508161	0.876111
H	2.699145	-1.729038	-3.715000
H	3.603326	-2.866474	0.309130
H	2.924089	-3.487849	-1.988363

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	1.441118
O1	C10	1.328781
O2	C10	1.212285
O3	C17	1.351852
O3	C18	1.358897
C4	C6	1.523898
C4	C5	1.500045
C4	C8	1.507927
C4	C7	1.509587
C5	H26	1.085967
C5	C9	1.486277
C5	C6	1.505074
C6	C10	1.475018
C6	H27	1.085230
C7	H30	1.091705
C7	H29	1.087527
C7	H28	1.092470
C8	H32	1.091514
C8	H31	1.089590
C8	H33	1.092254
C9	H34	1.086342
C9	C11	1.335066
C11	C12	1.497657
C11	C13	1.497242
C12	H35	1.092960
C12	H37	1.089809
C12	H36	1.092907
C13	H38	1.092430
C13	H39	1.092604
C13	H40	1.088616
C14	H41	1.088115
C14	H42	1.089731
C14	C15	1.485460
C15	C16	1.432016
C15	C17	1.353296
C16	H43	1.079020
C16	C18	1.352462
C17	H44	1.078496
C18	C19	1.487915
C19	H45	1.090217
C19	H46	1.091364
C19	C20	1.510801
C20	C21	1.392132
C20	C22	1.391295
C21	H47	1.083389
C21	C23	1.387943
C22	H48	1.083190
C22	C24	1.388316
C23	C25	1.388764
C23	H49	1.081958
C24	C25	1.387505
C24	H50	1.082091
C25	H51	1.081924

Solvation input


CPCM Dielectric	-0.03072471Eh
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	-1079.73698932	Eh
Nuclear Repulsion	2193.01342698	Eh
Electronic Energy	-3272.75041630	Eh
One Electron Energy	-5825.34217879	Eh
Two Electron Energy	2552.59176249	Eh
Potential Energy	-2154.62045131	Eh
Kinetic Energy	1074.88346199	Eh
Virial Ratio	2.00451540
Dispersion correction	-0.027573506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.34383	11.18293	0.83911
y	-24.64293	23.56321	-1.07972
z	9.72626	-8.40371	1.32254
μ [Debye]			4.83544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73698932	Eh
Final Single Point Energy	-1079.76456282
CPCM Dielectric	-0.03072471	Eh
Nuclear Repulsion	2193.01342698	Eh
Dispersion correction	-0.027573506	Eh

Report data

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