bitertanol_RR_CONF84_octanol

Title:	bitertanol_RR_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210583
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_CONF84_octanol
O	-4.433021	0.810896	0.553254
O	-1.345280	-0.662260	-0.352360
N	-2.089542	1.526687	-0.566428
N	-2.119694	1.558419	-1.899193
N	-1.970943	3.631033	-1.063528
C	-3.973183	-1.595583	0.708559
C	-3.670890	-0.243772	0.011103
C	-2.233718	0.276356	0.154520
C	-3.427858	-2.774693	-0.102638
C	-3.417944	-1.637148	2.131863
C	-5.498110	-1.753941	0.767932
C	-0.006321	-0.517116	-0.168621
C	-2.010517	2.767522	-0.079971
C	0.587315	0.444726	0.639105
C	0.793503	-1.432870	-0.846607
C	-2.040652	2.838182	-2.152523
C	2.788284	-0.411262	0.070923
C	1.970588	0.489538	0.746416
C	2.168402	-1.380269	-0.721452
C	4.258500	-0.337837	0.178726
C	4.911444	0.896169	0.176121
C	5.030170	-1.496927	0.278392
C	6.293240	0.969122	0.269062
C	6.412132	-1.423928	0.372289
C	7.049855	-0.190693	0.367459
H	-3.880516	-0.363205	-1.061306
H	-2.040121	0.505688	1.208904
H	-3.798774	-3.713315	0.314706
H	-3.760832	-2.731731	-1.142767
H	-2.341828	-2.832065	-0.103978
H	-3.756003	-2.540719	2.643518
H	-3.755036	-0.785924	2.727175
H	-2.326163	-1.655724	2.156174
H	-5.753958	-2.743828	1.150219
H	-5.957544	-1.666600	-0.221039
H	-5.971952	-1.026495	1.427967
H	-5.302530	0.811664	0.143883
H	-1.982277	2.987693	0.975945
H	0.011059	1.163256	1.204514
H	0.333489	-2.179873	-1.481258
H	-2.027503	3.218234	-3.162304
H	2.409599	1.240390	1.391279
H	2.768132	-2.091884	-1.275144
H	4.337252	1.809369	0.077612
H	4.547243	-2.466368	0.302065
H	6.779918	1.936042	0.256718
H	6.991652	-2.334478	0.455287
H	8.128365	-0.133962	0.438639

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	1.409644
O1	H37	0.961057
O2	C8	1.388254
O2	C12	1.359278
N3	C8	1.450476
N3	C13	1.335124
N3	N4	1.333484
N4	C16	1.306988
N5	C16	1.348845
N5	C13	1.309428
C6	C7	1.550877
C6	C11	1.534277
C6	C9	1.531574
C6	C10	1.528336
C7	C8	1.535111
C7	H26	1.099213
C8	H27	1.096266
C9	H29	1.092971
C9	H28	1.092138
C9	H30	1.087545
C10	H33	1.092210
C10	H32	1.092067
C10	H31	1.092023
C11	H35	1.093971
C11	H34	1.091548
C11	H36	1.090573
C12	C15	1.392117
C12	C14	1.389232
C13	H38	1.078996
C14	C18	1.388153
C14	H39	1.080761
C15	C19	1.381585
C15	H40	1.082778
C16	H41	1.079013
C17	C20	1.475990
C17	C19	1.396813
C17	C18	1.391531
C18	H42	1.082755
C19	H43	1.082888
C20	C21	1.396107
C20	C22	1.396029
C21	C23	1.386838
C21	H44	1.083206
C22	C24	1.387070
C22	H45	1.083326
C23	C25	1.388279
C23	H46	1.082563
C24	C25	1.388374
C24	H47	1.082513
C25	H48	1.082344

Solvation input


CPCM Dielectric	-0.03205751Eh
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	-1090.78473549	Eh
Nuclear Repulsion	2139.65402350	Eh
Electronic Energy	-3230.43875900	Eh
One Electron Energy	-5732.40087319	Eh
Two Electron Energy	2501.96211420	Eh
Potential Energy	-2176.79612567	Eh
Kinetic Energy	1086.01139017	Eh
Virial Ratio	2.00439530
Dispersion correction	-0.024097163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.23247	14.64487	-0.58760
y	-14.75001	13.66227	-1.08774
z	8.15121	-7.18471	0.96651
μ [Debye]			3.98875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78473549	Eh
Final Single Point Energy	-1090.80883266
CPCM Dielectric	-0.03205751	Eh
Nuclear Repulsion	2139.6540235	Eh
Dispersion correction	-0.024097163	Eh

Report data

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