Bioresmethrin_CONF58_water

Title:	Bioresmethrin_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454758
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_CONF58_water
O	-1.691690	2.127161	-0.030865
O	-1.185723	1.158900	1.924011
O	2.369313	2.847394	-1.395591
C	-1.653041	-1.346120	0.007665
C	-2.674654	-1.275459	1.107079
C	-2.409376	-0.051304	0.262238
C	-0.194666	-1.451402	0.384811
C	-1.974795	-2.062391	-1.281353
C	-3.996839	-1.924832	1.014614
C	-1.706728	1.112508	0.831672
C	-4.626246	-2.597158	1.983986
C	-5.991028	-3.173806	1.751860
C	-4.080422	-2.832236	3.359936
C	-0.859736	3.266832	0.261692
C	0.544896	2.986348	-0.136721
C	1.540085	2.226295	0.563088
C	1.111522	3.334014	-1.315689
C	2.622332	2.168668	-0.246553
C	3.915888	1.444447	-0.145625
C	3.847613	0.124220	-0.877589
C	4.105283	0.050726	-2.243869
C	3.467791	-1.032665	-0.202554
C	3.982088	-1.154774	-2.922073
C	3.346937	-2.239830	-0.877497
C	3.601017	-2.303706	-2.241176
H	-2.242514	-1.230700	2.100612
H	-3.149119	0.192070	-0.492882
H	0.031723	-1.026096	1.360568
H	0.104014	-2.501213	0.411094
H	0.433383	-0.951928	-0.355812
H	-1.806790	-3.135730	-1.173404
H	-3.004139	-1.915891	-1.605127
H	-1.325274	-1.707461	-2.083605
H	-4.510398	-1.820739	0.062945
H	-6.363967	-2.961150	0.750188
H	-6.710953	-2.774917	2.471364
H	-5.988529	-4.258159	1.889410
H	-3.046307	-2.516780	3.485874
H	-4.134934	-3.893614	3.614691
H	-4.682479	-2.306674	4.106333
H	-0.944532	3.547891	1.311176
H	-1.273299	4.075571	-0.337915
H	1.460808	1.776812	1.539454
H	0.755361	3.909573	-2.156093
H	4.129066	1.273869	0.910056
H	4.726790	2.058999	-0.543174
H	4.406665	0.941096	-2.783013
H	3.260897	-0.987979	0.860495
H	4.184060	-1.196924	-3.984647
H	3.053528	-3.130696	-0.337084
H	3.506145	-3.243468	-2.769430

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	1.441037
O1	C10	1.331810
O2	C10	1.211116
O3	C18	1.358299
O3	C17	1.351008
C4	C6	1.520986
C4	C5	1.502464
C4	C8	1.509350
C4	C7	1.510027
C5	C6	1.510855
C5	H26	1.084369
C5	C9	1.475943
C6	C10	1.473916
C6	H27	1.084738
C7	H29	1.091789
C7	H28	1.088227
C7	H30	1.091990
C8	H32	1.088963
C8	H31	1.091758
C8	H33	1.091541
C9	C11	1.337108
C9	H34	1.086394
C11	C13	1.498807
C11	C12	1.499678
C12	H35	1.089795
C12	H37	1.093045
C12	H36	1.093202
C13	H39	1.092884
C13	H38	1.088470
C13	H40	1.093525
C14	C15	1.486740
C14	H42	1.088403
C14	H41	1.089771
C15	C16	1.434508
C15	C17	1.353478
C16	C18	1.352811
C16	H43	1.077780
C17	H44	1.079073
C18	C19	1.485924
C19	H45	1.090415
C19	C20	1.511103
C19	H46	1.092374
C20	C21	1.392306
C20	C22	1.392236
C21	H47	1.083636
C21	C23	1.388657
C22	H48	1.083917
C22	C24	1.388309
C23	C25	1.388841
C23	H49	1.082420
C24	H50	1.082487
C24	C25	1.388617
C25	H51	1.082223

Solvation input


CPCM Dielectric	-0.02974615Eh
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	-1079.74037114	Eh
Nuclear Repulsion	2146.98963203	Eh
Electronic Energy	-3226.73000317	Eh
One Electron Energy	-5733.52982252	Eh
Two Electron Energy	2506.79981935	Eh
Potential Energy	-2154.59536626	Eh
Kinetic Energy	1074.85499512	Eh
Virial Ratio	2.00454515
Dispersion correction	-0.025067835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.63955	17.46488	-0.17467
y	-21.73942	21.48261	-0.25681
z	5.67744	-6.35686	-0.67942
μ [Debye]			1.89884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74037114	Eh
Final Single Point Energy	-1079.76543897
CPCM Dielectric	-0.02974615	Eh
Nuclear Repulsion	2146.98963203	Eh
Dispersion correction	-0.025067835	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License