Bioresmethrin_CONF77_water

Title:	Bioresmethrin_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454784
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_CONF77_water
O	-1.553297	2.007387	0.527236
O	-0.732409	0.711330	2.158579
O	2.153167	3.096527	-1.403476
C	-1.376225	-1.438574	-0.081963
C	-2.265021	-1.598336	1.104859
C	-2.133506	-0.233013	0.466993
C	0.118636	-1.551174	0.097723
C	-1.842984	-1.929008	-1.430179
C	-3.555984	-2.331353	1.046064
C	-1.404469	0.842441	1.159035
C	-4.581049	-2.126094	1.876703
C	-5.838696	-2.934208	1.785552
C	-4.565611	-1.090435	2.957745
C	-0.688623	3.100850	0.893676
C	0.613463	2.955929	0.190045
C	1.709320	2.094282	0.521005
C	0.946117	3.536881	-0.986911
C	2.611331	2.211449	-0.481294
C	3.883981	1.494953	-0.768993
C	3.615721	0.087041	-1.248654
C	3.001326	-0.137519	-2.479478
C	3.935086	-1.006277	-0.450339
C	2.712539	-1.427479	-2.899979
C	3.648683	-2.299902	-0.870186
C	3.034836	-2.514201	-2.095584
H	-1.734061	-1.684529	2.049580
H	-2.957235	0.103846	-0.152613
H	0.648583	-0.922870	-0.621376
H	0.455645	-1.281428	1.096295
H	0.427683	-2.583249	-0.078125
H	-1.621601	-2.991503	-1.550412
H	-2.913477	-1.791933	-1.580563
H	-1.325593	-1.393554	-2.228348
H	-3.650423	-3.105197	0.289455
H	-6.032467	-3.463575	2.721897
H	-5.796831	-3.671050	0.983755
H	-6.705250	-2.291581	1.610908
H	-4.688349	-1.556115	3.938874
H	-5.404494	-0.399877	2.840168
H	-3.649766	-0.502117	2.980066
H	-0.571844	3.157431	1.975381
H	-1.209691	3.996800	0.562176
H	1.809661	1.460501	1.387136
H	0.444185	4.257355	-1.613952
H	4.490498	1.461889	0.137074
H	4.458996	2.048657	-1.514251
H	2.744942	0.702264	-3.114855
H	4.412593	-0.845293	0.508925
H	2.234451	-1.585726	-3.858165
H	3.904846	-3.139295	-0.236626
H	2.807817	-3.520407	-2.422974

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	1.441388
O1	C10	1.333574
O2	C10	1.211587
O3	C17	1.350706
O3	C18	1.357828
C4	C6	1.525846
C4	C5	1.491318
C4	C8	1.508667
C4	C7	1.509826
C5	H26	1.087127
C5	C9	1.485717
C5	C6	1.512705
C6	H27	1.084396
C6	C10	1.472080
C7	H29	1.087881
C7	H30	1.091610
C7	H28	1.092114
C8	H32	1.089661
C8	H31	1.091953
C8	H33	1.091549
C9	H34	1.086375
C9	C11	1.335234
C11	C12	1.497676
C11	C13	1.497157
C12	H37	1.092880
C12	H35	1.092940
C12	H36	1.089756
C13	H38	1.092949
C13	H40	1.088755
C13	H39	1.092895
C14	H41	1.089461
C14	H42	1.088178
C14	C15	1.487120
C15	C16	1.432785
C15	C17	1.354027
C16	H43	1.077928
C16	C18	1.353497
C17	H44	1.078981
C18	C19	1.488548
C19	H45	1.090832
C19	H46	1.092081
C19	C20	1.511375
C20	C21	1.393857
C20	C22	1.390915
C21	H47	1.083823
C21	C23	1.387161
C22	H48	1.083566
C22	C24	1.389879
C23	H49	1.082465
C23	C25	1.389925
C24	C25	1.387203
C24	H50	1.082404
C25	H51	1.082207

Solvation input


CPCM Dielectric	-0.02804943Eh
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	-1079.73776458	Eh
Nuclear Repulsion	2183.80036862	Eh
Electronic Energy	-3263.53813320	Eh
One Electron Energy	-5807.29328457	Eh
Two Electron Energy	2543.75515137	Eh
Potential Energy	-2154.59770613	Eh
Kinetic Energy	1074.85994155	Eh
Virial Ratio	2.00453810
Dispersion correction	-0.026958239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.02511	17.65909	-0.36602
y	-18.08381	18.08634	0.00253
z	3.56315	-4.28656	-0.72341
μ [Debye]			2.06072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73776458	Eh
Final Single Point Energy	-1079.76472282
CPCM Dielectric	-0.02804943	Eh
Nuclear Repulsion	2183.80036862	Eh
Dispersion correction	-0.026958239	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License