Bioresmethrin_CONF35_octanol

Title:	Bioresmethrin_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454544
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_CONF35_octanol
O	-1.647075	2.139024	0.173036
O	-0.975461	1.030443	1.997858
O	2.190600	3.276372	-1.493038
C	-1.400292	-1.374104	-0.012734
C	-2.454456	-1.376297	1.055898
C	-2.189327	-0.106350	0.278939
C	0.045743	-1.487350	0.406863
C	-1.674292	-2.034790	-1.342415
C	-3.758489	-2.048295	0.893196
C	-1.541072	1.047663	0.929452
C	-4.369315	-2.829840	1.789469
C	-5.718505	-3.417180	1.500679
C	-3.812675	-3.183468	3.135205
C	-0.859373	3.292663	0.518200
C	0.504669	3.148335	-0.056935
C	1.567973	2.299593	0.391713
C	0.948298	3.712567	-1.205212
C	2.560617	2.408249	-0.522673
C	3.859443	1.695241	-0.677942
C	3.642422	0.243131	-1.037767
C	3.047032	-0.103140	-2.250061
C	3.991625	-0.769804	-0.151794
C	2.806699	-1.431738	-2.566016
C	3.752951	-2.102776	-0.466307
C	3.159052	-2.437656	-1.673695
H	-2.052925	-1.367534	2.063422
H	-2.915157	0.154639	-0.483785
H	0.698279	-0.954961	-0.289119
H	0.235595	-1.105582	1.407626
H	0.345856	-2.537141	0.399096
H	-0.998359	-1.645080	-2.106475
H	-1.507546	-3.112036	-1.275274
H	-2.692442	-1.877800	-1.696354
H	-4.273474	-1.866522	-0.046043
H	-6.106571	-3.105566	0.530772
H	-6.445503	-3.122820	2.262743
H	-5.684850	-4.509998	1.514782
H	-4.396901	-2.713329	3.929632
H	-2.773630	-2.892480	3.271798
H	-3.876611	-4.260460	3.303367
H	-0.841248	3.440895	1.598010
H	-1.379782	4.138067	0.070605
H	1.585147	1.673891	1.269453
H	0.506116	4.417377	-1.892719
H	4.425275	1.761177	0.253028
H	4.459478	2.191433	-1.444345
H	2.765214	0.672477	-2.953257
H	4.453018	-0.516972	0.795773
H	2.342719	-1.683601	-3.511413
H	4.030511	-2.878323	0.236286
H	2.969390	-3.474795	-1.919133

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	1.332093
O1	C14	1.438922
O2	C10	1.209009
O3	C17	1.347748
O3	C18	1.353572
C4	C6	1.521463
C4	C5	1.501080
C4	C8	1.509846
C4	C7	1.509935
C5	C6	1.512192
C5	H26	1.084624
C5	C9	1.475993
C6	C10	1.474838
C6	H27	1.084755
C7	H30	1.091874
C7	H29	1.087804
C7	H28	1.092535
C8	H33	1.089288
C8	H32	1.092141
C8	H31	1.092038
C9	C11	1.336872
C9	H34	1.086472
C11	C13	1.498635
C11	C12	1.499560
C12	H35	1.090146
C12	H37	1.093427
C12	H36	1.093579
C13	H40	1.091915
C13	H39	1.087633
C13	H38	1.092458
C14	H41	1.090088
C14	H42	1.088979
C14	C15	1.487354
C15	C16	1.432572
C15	C17	1.354143
C16	H43	1.078066
C16	C18	1.353976
C17	H44	1.079328
C18	C19	1.489778
C19	H45	1.091430
C19	H46	1.092530
C19	C20	1.511686
C20	C21	1.394292
C20	C22	1.390298
C21	H47	1.084199
C21	C23	1.386636
C22	H48	1.083832
C22	C24	1.390215
C23	H49	1.082815
C23	C25	1.390058
C24	C25	1.386595
C24	H50	1.082659
C25	H51	1.082529

Solvation input


CPCM Dielectric	-0.02453773Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75234706	Eh
Nuclear Repulsion	2168.08926336	Eh
Electronic Energy	-3247.84161042	Eh
One Electron Energy	-5775.59114460	Eh
Two Electron Energy	2527.74953418	Eh
Potential Energy	-2154.61273776	Eh
Kinetic Energy	1074.86039070	Eh
Virial Ratio	2.00455125
Dispersion correction	-0.025986383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.15902	16.03054	-0.12848
y	-23.19196	22.95008	-0.24188
z	4.72629	-5.42215	-0.69586
μ [Debye]			1.90081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75234706	Eh
Final Single Point Energy	-1079.77833344
CPCM Dielectric	-0.02453773	Eh
Nuclear Repulsion	2168.08926336	Eh
Dispersion correction	-0.025986383	Eh

Report data

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