bitertanol_RR_CONF33_octanol

Title:	bitertanol_RR_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210618
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF33_octanol
O	-4.529948	0.587571	0.013485
O	-1.280964	-0.530754	-0.698417
N	-2.189781	1.592641	-0.427841
N	-2.052080	2.600521	0.435897
N	-2.355007	3.379491	-1.639438
C	-3.865149	-1.674414	0.674975
C	-3.588559	-0.431508	-0.210153
C	-2.210874	0.216375	0.023886
C	-2.823214	-2.771797	0.447076
C	-3.900407	-1.308691	2.159057
C	-5.234659	-2.233116	0.269090
C	0.047061	-0.437987	-0.420402
C	-2.379592	2.070048	-1.660899
C	0.610090	0.431807	0.505252
C	0.866789	-1.300545	-1.143014
C	-2.154679	3.651916	-0.333578
C	2.824557	-0.423567	-0.019217
C	1.985458	0.426036	0.696021
C	2.233441	-1.288603	-0.943686
C	4.286942	-0.399381	0.179555
C	5.156373	-0.558875	-0.901348
C	4.837308	-0.207119	1.448430
C	6.530869	-0.524721	-0.720191
C	6.211786	-0.169876	1.629295
C	7.065251	-0.327957	0.545801
H	-3.613112	-0.757392	-1.261855
H	-1.973166	0.257771	1.090794
H	-1.842050	-2.518286	0.849347
H	-3.140995	-3.687111	0.950810
H	-2.700504	-3.010973	-0.611112
H	-4.631339	-0.528430	2.373503
H	-2.931441	-0.969395	2.531438
H	-4.171967	-2.182666	2.754127
H	-6.056699	-1.550361	0.495288
H	-5.444333	-3.155986	0.812613
H	-5.275209	-2.468559	-0.797503
H	-5.383394	0.294420	-0.318934
H	-2.523405	1.444630	-2.528094
H	0.018095	1.137695	1.071740
H	0.426138	-1.985572	-1.856399
H	-2.075898	4.654123	0.057981
H	2.404036	1.129680	1.404391
H	2.845102	-1.982553	-1.506541
H	4.758103	-0.688311	-1.900187
H	4.188033	-0.104620	2.309294
H	7.185662	-0.641963	-1.574193
H	6.616345	-0.023866	2.622686
H	8.137911	-0.297734	0.686824

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	1.405258
O1	H37	0.961670
O2	C8	1.394509
O2	C12	1.359981
N3	C8	1.448658
N3	C13	1.335806
N3	N4	1.334476
N4	C16	1.306924
N5	C16	1.348932
N5	C13	1.309850
C6	C7	1.550732
C6	C11	1.533769
C6	C9	1.530299
C6	C10	1.528887
C7	C8	1.540306
C7	H26	1.101308
C8	H27	1.093852
C9	H29	1.092031
C9	H30	1.091799
C9	H28	1.090308
C10	H32	1.092101
C10	H33	1.091643
C10	H31	1.090438
C11	H36	1.093023
C11	H34	1.092277
C11	H35	1.091361
C12	C15	1.392167
C12	C14	1.389381
C13	H38	1.078822
C14	C18	1.388547
C14	H39	1.081501
C15	C19	1.381163
C15	H40	1.082753
C16	H41	1.078862
C17	C20	1.476030
C17	C19	1.397265
C17	C18	1.391933
C18	H42	1.082641
C19	H43	1.082821
C20	C22	1.396392
C20	C21	1.396317
C21	C23	1.386803
C21	H44	1.083075
C22	C24	1.386827
C22	H45	1.083121
C23	C25	1.388170
C23	H46	1.082506
C24	C25	1.388291
C24	H47	1.082503
C25	H48	1.082313

Solvation input


CPCM Dielectric	-0.03104274Eh
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	-1090.78425069	Eh
Nuclear Repulsion	2134.73888054	Eh
Electronic Energy	-3225.52313123	Eh
One Electron Energy	-5722.44672645	Eh
Two Electron Energy	2496.92359522	Eh
Potential Energy	-2176.79395896	Eh
Kinetic Energy	1086.00970827	Eh
Virial Ratio	2.00439641
Dispersion correction	-0.024078049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.20678	13.65973	-0.54705
y	-16.62946	14.63650	-1.99296
z	7.12230	-7.12877	-0.00646
μ [Debye]			5.25311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78425069	Eh
Final Single Point Energy	-1090.80832874
CPCM Dielectric	-0.03104274	Eh
Nuclear Repulsion	2134.73888054	Eh
Dispersion correction	-0.024078049	Eh

Report data

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