bitertanol_RS_CONF65_octanol

Title:	bitertanol_RS_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210446
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF65_octanol
O	3.165606	2.012079	1.338508
O	1.105469	0.448810	1.014920
N	2.120111	-1.021703	-0.454656
N	2.420585	-2.033389	0.363249
N	1.918201	-2.798826	-1.679918
C	4.623064	0.982771	-0.230780
C	3.408222	0.782461	0.703731
C	2.092541	0.339269	0.024128
C	5.024012	-0.313998	-0.938821
C	4.360510	2.068033	-1.277707
C	5.806624	1.411219	0.646160
C	-0.215003	0.372199	0.703246
C	1.813707	-1.495483	-1.669493
C	-0.742149	0.505567	-0.574853
C	-1.072401	0.169587	1.780929
C	2.287796	-3.076792	-0.411487
C	-2.990220	0.222754	0.302081
C	-2.115723	0.427637	-0.761286
C	-2.436944	0.102373	1.579496
C	-4.448049	0.128011	0.091498
C	-5.219299	-0.758400	0.846318
C	-5.091527	0.915493	-0.865315
C	-6.588918	-0.853549	0.652520
C	-6.460975	0.817692	-1.061875
C	-7.216295	-0.066505	-0.303507
H	3.672634	0.006386	1.436537
H	1.877471	0.979915	-0.835815
H	5.125668	-1.149644	-0.243698
H	4.330735	-0.607774	-1.726210
H	5.993284	-0.178083	-1.422394
H	4.123685	3.031302	-0.825111
H	3.545583	1.808998	-1.957617
H	5.248500	2.209763	-1.896983
H	5.638440	2.369321	1.136311
H	6.707782	1.507902	0.037498
H	6.016846	0.670701	1.422039
H	2.564090	1.871557	2.076600
H	1.542153	-0.863927	-2.501370
H	-0.120595	0.677329	-1.442458
H	-0.663196	0.076128	2.779063
H	2.463370	-4.079088	-0.052891
H	-2.499624	0.510462	-1.770211
H	-3.081340	-0.031356	2.439218
H	-4.743513	-1.397518	1.579894
H	-4.523118	1.627651	-1.451109
H	-7.165779	-1.551984	1.245153
H	-6.940608	1.441287	-1.805451
H	-8.285078	-0.141731	-0.456471

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	C7	1.404907
O1	H37	0.962470
O2	C8	1.402847
O2	C12	1.358917
N3	C8	1.442997
N3	C13	1.339470
N3	N4	1.335201
N4	C16	1.306346
N5	C16	1.350105
N5	C13	1.307567
C6	C7	1.545728
C6	C11	1.534081
C6	C9	1.530912
C6	C10	1.530616
C7	C8	1.545735
C7	H26	1.099641
C8	H27	1.093702
C9	H28	1.091712
C9	H30	1.091698
C9	H29	1.089458
C10	H32	1.092466
C10	H33	1.091841
C10	H31	1.090329
C11	H36	1.092954
C11	H35	1.091743
C11	H34	1.089263
C12	C15	1.391971
C12	C14	1.388959
C13	H38	1.079177
C14	C18	1.388357
C14	H39	1.081004
C15	C19	1.380967
C15	H40	1.082800
C16	H41	1.078895
C17	C20	1.476004
C17	C19	1.397281
C17	C18	1.391931
C18	H42	1.082668
C19	H43	1.082706
C20	C21	1.396533
C20	C22	1.396310
C21	C23	1.386531
C21	H44	1.083041
C22	C24	1.386935
C22	H45	1.083242
C23	C25	1.388174
C23	H46	1.082494
C24	C25	1.388321
C24	H47	1.082508
C25	H48	1.082291

Solvation input


CPCM Dielectric	-0.03105416Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78408397	Eh
Nuclear Repulsion	2134.49017495	Eh
Electronic Energy	-3225.27425891	Eh
One Electron Energy	-5721.62423473	Eh
Two Electron Energy	2496.34997582	Eh
Potential Energy	-2176.78241959	Eh
Kinetic Energy	1085.99833562	Eh
Virial Ratio	2.00440677
Dispersion correction	-0.024238801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.80144	-20.02253	-0.22109
y	8.34926	-7.55284	0.79642
z	-3.90907	3.60430	-0.30476
μ [Debye]			2.23916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78408397	Eh
CPCM Dielectric	-0.03105416	Eh
Nuclear Repulsion	2134.49017495	Eh
Dispersion correction	-0.024238801	Eh

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