Bioresmethrin_CONF54_water

Title:	Bioresmethrin_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454751
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_CONF54_water
O	-1.433997	2.199498	1.323588
O	-1.999484	1.889765	-0.816605
O	2.139208	3.212760	-1.277360
C	-3.674556	-0.519365	0.283587
C	-2.319413	-1.036346	-0.088895
C	-2.440175	0.183677	0.811958
C	-4.527016	0.105024	-0.793613
C	-4.486401	-1.263239	1.316314
C	-1.741938	-2.272507	0.479339
C	-1.962508	1.487699	0.324221
C	-1.305483	-3.331688	-0.210010
C	-0.711321	-4.513480	0.495433
C	-1.358209	-3.456685	-1.701505
C	-0.735347	3.405082	0.992295
C	0.498272	3.106894	0.213844
C	1.376984	1.992125	0.406695
C	1.007138	3.806877	-0.823230
C	2.348777	2.101125	-0.529827
C	3.531707	1.261249	-0.864345
C	3.360992	-0.146103	-0.358204
C	4.091267	-0.613457	0.728181
C	2.443105	-1.000133	-0.967816
C	3.911415	-1.909569	1.199200
C	2.262606	-2.293161	-0.502291
C	2.995404	-2.751953	0.586626
H	-2.027670	-0.804733	-1.108226
H	-2.233030	0.003433	1.860953
H	-5.152743	0.902553	-0.388558
H	-3.947938	0.514221	-1.617483
H	-5.193358	-0.653022	-1.209343
H	-5.012514	-2.101166	0.854882
H	-3.877635	-1.658636	2.128357
H	-5.237163	-0.604796	1.756847
H	-1.667047	-2.307986	1.562461
H	-0.684704	-4.378498	1.576523
H	0.310629	-4.699546	0.153459
H	-1.277327	-5.423732	0.281032
H	-0.359594	-3.627489	-2.112070
H	-1.780803	-2.587375	-2.201347
H	-1.957256	-4.325101	-1.986934
H	-0.495639	3.846941	1.958992
H	-1.382892	4.104125	0.459515
H	1.282334	1.204062	1.137180
H	0.688011	4.702252	-1.333342
H	4.439668	1.702649	-0.443266
H	3.668783	1.253117	-1.949271
H	4.808001	0.040285	1.210800
H	1.867132	-0.648877	-1.816199
H	4.489180	-2.258234	2.045449
H	1.554486	-2.947314	-0.994631
H	2.854228	-3.761902	0.949630

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	1.432236
O1	C10	1.335933
O2	C10	1.210169
O3	C18	1.355897
O3	C17	1.356758
C4	C7	1.508943
C4	C6	1.515632
C4	C8	1.509624
C4	C5	1.497473
C5	H26	1.085262
C5	C9	1.477992
C5	C6	1.521373
C6	H27	1.084337
C6	C10	1.471913
C7	H30	1.091548
C7	H29	1.086984
C7	H28	1.091630
C8	H32	1.089196
C8	H31	1.091712
C8	H33	1.091449
C9	H34	1.086288
C9	C11	1.336996
C11	C12	1.499103
C11	C13	1.497652
C12	H36	1.093594
C12	H35	1.089809
C12	H37	1.093110
C13	H39	1.088176
C13	H40	1.092920
C13	H38	1.093147
C14	H42	1.091710
C14	H41	1.089588
C14	C15	1.488865
C15	C16	1.432493
C15	C17	1.350720
C16	H43	1.078708
C16	C18	1.354007
C17	H44	1.078774
C18	C19	1.488831
C19	C20	1.505311
C19	H45	1.093862
C19	H46	1.093581
C20	C22	1.394098
C20	C21	1.389947
C21	C23	1.390724
C21	H47	1.083516
C22	H48	1.083919
C22	C24	1.386079
C23	C25	1.387059
C23	H49	1.082366
C24	C25	1.390404
C24	H50	1.082473
C25	H51	1.082451

Solvation input


CPCM Dielectric	-0.03259483Eh
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	-1079.73895907	Eh
Nuclear Repulsion	2194.19553329	Eh
Electronic Energy	-3273.93449236	Eh
One Electron Energy	-5828.01201017	Eh
Two Electron Energy	2554.07751781	Eh
Potential Energy	-2154.59364652	Eh
Kinetic Energy	1074.85468745	Eh
Virial Ratio	2.00454412
Dispersion correction	-0.025935260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.87620	14.97482	0.09862
y	-22.90092	22.15422	-0.74670
z	0.68411	0.22459	0.90870
μ [Debye]			2.99998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73895907	Eh
Final Single Point Energy	-1079.76489433
CPCM Dielectric	-0.03259483	Eh
Nuclear Repulsion	2194.19553329	Eh
Dispersion correction	-0.025935260	Eh

Report data

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