Bioresmethrin_CONF573_water

Title:	Bioresmethrin_CONF573_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454756
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_CONF573_water
O	-1.772438	2.110200	0.285168
O	-1.702737	0.385910	-1.137853
O	2.346663	1.241743	0.620450
C	-4.482031	-0.250797	0.223396
C	-3.424519	-1.162938	0.764964
C	-3.181089	0.335323	0.748187
C	-4.765839	-0.288409	-1.258217
C	-5.710915	0.050931	1.047062
C	-3.540429	-1.850295	2.065320
C	-2.157663	0.904069	-0.143916
C	-3.206426	-3.119180	2.324024
C	-3.353242	-3.683885	3.705336
C	-2.656730	-4.082922	1.316189
C	-0.790112	2.812712	-0.472742
C	0.586897	2.304889	-0.221572
C	1.762952	2.704566	-0.934777
C	1.002401	1.418995	0.710860
C	2.799183	2.032640	-0.381488
C	4.250870	1.990706	-0.688962
C	4.697844	0.618869	-1.132942
C	4.275172	0.107547	-2.358244
C	5.516410	-0.162697	-0.325924
C	4.668974	-1.156472	-2.770145
C	5.912608	-1.430352	-0.735565
C	5.489400	-1.930944	-1.958126
H	-2.879649	-1.701550	-0.002757
H	-3.272042	0.843212	1.701867
H	-3.918802	-0.626922	-1.850530
H	-5.590977	-0.976546	-1.450741
H	-5.066998	0.694211	-1.626391
H	-5.494887	0.165005	2.108336
H	-6.175759	0.977615	0.705891
H	-6.448117	-0.747085	0.939695
H	-3.921874	-1.252641	2.888233
H	-3.708060	-2.941617	4.420048
H	-2.400535	-4.076155	4.070521
H	-4.053862	-4.522878	3.713096
H	-3.196853	-5.031373	1.362479
H	-1.611215	-4.314724	1.536581
H	-2.707773	-3.725547	0.289652
H	-0.877442	3.851308	-0.152210
H	-1.025579	2.784761	-1.538930
H	1.821342	3.401276	-1.756420
H	0.494341	0.851158	1.474393
H	4.831299	2.304144	0.182968
H	4.442496	2.723681	-1.474491
H	3.632784	0.705463	-2.994758
H	5.851981	0.224056	0.628982
H	4.335500	-1.539483	-3.725998
H	6.552545	-2.025718	-0.097076
H	5.796349	-2.918060	-2.278359

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	1.336886
O1	C14	1.425803
O2	C10	1.209693
O3	C18	1.354316
O3	C17	1.358909
C4	C7	1.509019
C4	C6	1.520326
C4	C8	1.509841
C4	C5	1.497875
C5	H26	1.084611
C5	C9	1.475405
C5	C6	1.518001
C6	H27	1.084310
C6	C10	1.471978
C7	H29	1.091536
C7	H28	1.087611
C7	H30	1.091692
C8	H32	1.091431
C8	H31	1.089029
C8	H33	1.091707
C9	C11	1.337369
C9	H34	1.086221
C11	C12	1.499490
C11	C13	1.498898
C12	H35	1.089803
C12	H36	1.093109
C12	H37	1.093086
C13	H40	1.088164
C13	H38	1.092444
C13	H39	1.093346
C14	H42	1.092238
C14	H41	1.090435
C14	C15	1.489001
C15	C17	1.351622
C15	C16	1.432309
C16	C18	1.353288
C16	H43	1.078847
C17	H44	1.078678
C18	C19	1.484484
C19	H46	1.091343
C19	H45	1.093345
C19	C20	1.509583
C20	C22	1.390027
C20	C21	1.393365
C21	C23	1.386538
C21	H47	1.084120
C22	H48	1.083527
C22	C24	1.389866
C23	C25	1.390065
C23	H49	1.082385
C24	H50	1.082427
C24	C25	1.387210
C25	H51	1.082204

Solvation input


CPCM Dielectric	-0.03369227Eh
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	-1079.74107885	Eh
Nuclear Repulsion	2056.70608417	Eh
Electronic Energy	-3136.44716302	Eh
One Electron Energy	-5553.13691194	Eh
Two Electron Energy	2416.68974892	Eh
Potential Energy	-2154.59182507	Eh
Kinetic Energy	1074.85074622	Eh
Virial Ratio	2.00454978
Dispersion correction	-0.021660590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.19799	22.71240	-0.48559
y	-15.53752	16.17141	0.63389
z	6.80063	-6.30228	0.49835
μ [Debye]			2.39249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74107885	Eh
Final Single Point Energy	-1079.76273944
CPCM Dielectric	-0.03369227	Eh
Nuclear Repulsion	2056.70608417	Eh
Dispersion correction	-0.021660590	Eh

Report data

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