Bioresmethrin_CONF552_water

Title:	Bioresmethrin_CONF552_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454753
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_CONF552_water
O	-1.842538	1.971135	0.171827
O	-2.003094	0.353771	-1.367573
O	2.120713	0.660193	0.689052
C	-4.768941	-0.151295	0.098473
C	-3.759038	-1.155624	0.528816
C	-3.404124	0.322416	0.578084
C	-5.138607	-0.069439	-1.361849
C	-5.916012	0.189887	1.019305
C	-3.865089	-1.930651	1.790045
C	-2.370108	0.847402	-0.324915
C	-2.833857	-2.518573	2.403052
C	-3.020236	-3.313719	3.658266
C	-1.423234	-2.431965	1.907266
C	-0.763115	2.589067	-0.523538
C	0.544289	1.971229	-0.167453
C	1.830517	2.466579	-0.556866
C	0.782849	0.875704	0.588219
C	2.748479	1.636784	-0.009107
C	4.231492	1.600000	-0.065127
C	4.744510	0.426994	-0.866029
C	4.563338	0.391896	-2.247201
C	5.389749	-0.636846	-0.246330
C	5.022636	-0.682644	-2.993318
C	5.851705	-1.715703	-0.991392
C	5.670135	-1.741168	-2.366548
H	-3.277788	-1.679722	-0.292897
H	-3.408136	0.778892	1.561009
H	-4.351614	-0.423201	-2.024149
H	-6.019616	-0.686536	-1.547530
H	-5.390023	0.953593	-1.647274
H	-5.624652	0.198914	2.069280
H	-6.313348	1.177747	0.780152
H	-6.728941	-0.529452	0.903733
H	-4.854590	-2.037069	2.225151
H	-2.688056	-4.345925	3.521313
H	-4.060697	-3.334376	3.981616
H	-2.419499	-2.903192	4.473810
H	-0.778647	-1.980853	2.666248
H	-1.320005	-1.849614	0.992977
H	-1.018382	-3.429229	1.716908
H	-0.781677	3.633945	-0.213632
H	-0.927751	2.570958	-1.602912
H	2.038406	3.333378	-1.164545
H	0.147272	0.177816	1.111654
H	4.645797	1.567437	0.945718
H	4.568114	2.535699	-0.514422
H	4.059576	1.214530	-2.741875
H	5.537689	-0.620981	0.826937
H	4.878016	-0.693861	-4.065942
H	6.354605	-2.535666	-0.495089
H	6.030738	-2.579487	-2.948307

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	1.337108
O1	C14	1.424965
O2	C10	1.210581
O3	C18	1.354713
O3	C17	1.358857
C4	C7	1.508607
C4	C6	1.522220
C4	C8	1.510003
C4	C5	1.487876
C5	H26	1.086965
C5	C9	1.484120
C5	C6	1.520853
C6	H27	1.083756
C6	C10	1.469764
C7	H28	1.087726
C7	H30	1.091454
C7	H29	1.091542
C8	H33	1.091631
C8	H31	1.089688
C8	H32	1.091301
C9	H34	1.086165
C9	C11	1.335990
C11	C12	1.497517
C11	C13	1.497719
C12	H36	1.089744
C12	H37	1.092945
C12	H35	1.092954
C13	H40	1.093013
C13	H39	1.088905
C13	H38	1.093183
C14	H41	1.090026
C14	H42	1.092008
C14	C15	1.489237
C15	C17	1.352082
C15	C16	1.432270
C16	H43	1.078811
C16	C18	1.353238
C17	H44	1.079347
C18	C19	1.484526
C19	H45	1.092939
C19	H46	1.091198
C19	C20	1.510157
C20	C22	1.390006
C20	C21	1.393446
C21	C23	1.386464
C21	H47	1.084069
C22	H48	1.083531
C22	C24	1.390127
C23	C25	1.390169
C23	H49	1.082388
C24	C25	1.387325
C24	H50	1.082388
C25	H51	1.082246

Solvation input


CPCM Dielectric	-0.03233955Eh
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	-1079.73940812	Eh
Nuclear Repulsion	2080.15559230	Eh
Electronic Energy	-3159.89500042	Eh
One Electron Energy	-5599.73759200	Eh
Two Electron Energy	2439.84259158	Eh
Potential Energy	-2154.59219803	Eh
Kinetic Energy	1074.85278990	Eh
Virial Ratio	2.00454631
Dispersion correction	-0.023055893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.38547	20.22938	-0.15609
y	-10.71690	11.44659	0.72969
z	8.07768	-7.26401	0.81367
μ [Debye]			2.80621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73940812	Eh
Final Single Point Energy	-1079.76246402
CPCM Dielectric	-0.03233955	Eh
Nuclear Repulsion	2080.1555923	Eh
Dispersion correction	-0.023055893	Eh

Report data

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