Bioresmethrin_CONF33_water

Title:	Bioresmethrin_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454709
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_CONF33_water
O	-1.844443	2.237190	-0.241613
O	-1.359172	1.494166	1.812539
O	2.481168	2.620901	0.316000
C	-1.241871	-1.162036	0.069811
C	-2.357686	-1.211700	1.075146
C	-2.233310	-0.010546	0.170067
C	0.170039	-0.996297	0.579279
C	-1.313896	-1.994192	-1.186695
C	-3.530563	-2.097261	0.927588
C	-1.780689	1.289025	0.696785
C	-4.065443	-2.872065	1.877395
C	-5.287667	-3.694526	1.597380
C	-3.539622	-3.000694	3.274190
C	-1.073414	3.433791	-0.024855
C	0.369488	3.106182	-0.163970
C	1.010047	2.594891	-1.339197
C	1.311591	3.092174	0.806111
C	2.286515	2.312610	-0.992634
C	3.404955	1.659859	-1.723268
C	3.368427	0.161902	-1.528243
C	2.688754	-0.646750	-2.435024
C	3.955706	-0.427901	-0.412469
C	2.600979	-2.017843	-2.235592
C	3.869350	-1.799138	-0.210328
C	3.192078	-2.598732	-1.121493
H	-2.031095	-1.034560	2.094375
H	-2.929881	0.054121	-0.659225
H	0.225951	-0.477177	1.533844
H	0.624629	-1.978847	0.719051
H	0.783775	-0.449393	-0.140688
H	-0.956893	-3.007938	-0.993842
H	-2.322134	-2.067151	-1.592240
H	-0.677124	-1.564397	-1.962665
H	-4.008402	-2.095724	-0.048060
H	-6.100933	-3.428576	2.277718
H	-5.090655	-4.757976	1.754984
H	-5.647616	-3.564784	0.577037
H	-4.274481	-2.639713	3.997303
H	-2.611070	-2.462394	3.447612
H	-3.362347	-4.050581	3.517270
H	-1.298707	3.883024	0.942913
H	-1.407980	4.119211	-0.801627
H	0.567457	2.445670	-2.311771
H	1.298934	3.381069	1.845328
H	4.361894	2.065675	-1.388395
H	3.308917	1.898030	-2.783121
H	2.224100	-0.199791	-3.306176
H	4.487741	0.187521	0.303399
H	2.072388	-2.632484	-2.952889
H	4.333176	-2.243763	0.660748
H	3.126023	-3.667484	-0.964718

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	1.439904
O1	C10	1.335542
O2	C10	1.210234
O3	C18	1.358476
O3	C17	1.352855
C4	C6	1.522804
C4	C8	1.508800
C4	C5	1.502734
C4	C7	1.510138
C5	C6	1.509108
C5	H26	1.084835
C5	C9	1.477035
C6	C10	1.473493
C6	H27	1.084951
C7	H29	1.091601
C7	H28	1.088029
C7	H30	1.092762
C8	H33	1.091939
C8	H32	1.089189
C8	H31	1.091936
C9	C11	1.337367
C9	H34	1.086380
C11	C13	1.498022
C11	C12	1.499561
C12	H37	1.089723
C12	H36	1.092968
C12	H35	1.093156
C13	H39	1.087222
C13	H40	1.092143
C13	H38	1.092345
C14	H42	1.088627
C14	H41	1.090478
C14	C15	1.486152
C15	C17	1.352336
C15	C16	1.432792
C16	C18	1.352464
C16	H43	1.078913
C17	H44	1.078699
C18	C19	1.486882
C19	C20	1.511041
C19	H45	1.092043
C19	H46	1.090521
C20	C22	1.392019
C20	C21	1.392166
C21	H47	1.083781
C21	C23	1.388299
C22	C24	1.388744
C22	H48	1.083639
C23	H49	1.082454
C23	C25	1.388541
C24	H50	1.082404
C24	C25	1.388621
C25	H51	1.082207

Solvation input


CPCM Dielectric	-0.03092919Eh
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	-1079.73997988	Eh
Nuclear Repulsion	2198.46023772	Eh
Electronic Energy	-3278.20021761	Eh
One Electron Energy	-5836.63931813	Eh
Two Electron Energy	2558.43910053	Eh
Potential Energy	-2154.60067400	Eh
Kinetic Energy	1074.86069411	Eh
Virial Ratio	2.00453946
Dispersion correction	-0.027553440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.98472	13.93986	-0.04486
y	-22.29722	21.92014	-0.37708
z	3.10204	-4.33126	-1.22922
μ [Debye]			3.27013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73997988	Eh
Final Single Point Energy	-1079.76753333
CPCM Dielectric	-0.03092919	Eh
Nuclear Repulsion	2198.46023772	Eh
Dispersion correction	-0.027553440	Eh

Report data

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