bitertanol_RR_CONF38_octanol

Title:	bitertanol_RR_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210614
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_CONF38_octanol
O	-3.754289	-0.935057	-1.416854
O	-1.089852	-1.050247	-0.531008
N	-2.132862	1.023524	-0.363455
N	-2.055948	2.066515	0.471146
N	-2.108771	2.767669	-1.651058
C	-4.535661	-0.842180	0.917285
C	-3.385661	-1.130179	-0.075261
C	-2.091361	-0.337229	0.141826
C	-5.000149	0.613013	0.905069
C	-5.716228	-1.736115	0.518728
C	-4.098092	-1.234560	2.330228
C	0.222497	-0.777696	-0.303568
C	-2.154146	1.458761	-1.630296
C	1.124543	-1.546629	-1.034802
C	0.697784	0.179943	0.584082
C	-2.054613	3.088954	-0.342112
C	2.985384	-0.391444	-0.003781
C	2.483945	-1.355703	-0.881296
C	2.067186	0.360902	0.722210
C	4.436845	-0.165071	0.135989
C	5.334612	-1.233812	0.157474
C	4.945074	1.131186	0.241243
C	6.698471	-1.012222	0.280156
C	6.308294	1.352708	0.364153
C	7.191352	0.281606	0.383619
H	-3.095218	-2.176879	0.097418
H	-1.878160	-0.255410	1.210108
H	-4.258478	1.293227	1.323489
H	-5.243312	0.955649	-0.102243
H	-5.903497	0.718547	1.509775
H	-6.508462	-1.669798	1.266364
H	-5.428249	-2.788582	0.446482
H	-6.159680	-1.439215	-0.433603
H	-3.286366	-0.613217	2.713470
H	-3.769946	-2.275913	2.379107
H	-4.930279	-1.124723	3.027915
H	-4.299672	-1.674166	-1.701253
H	-2.188500	0.808045	-2.487639
H	0.752669	-2.289072	-1.729847
H	0.038864	0.798875	1.176964
H	-2.005543	4.104530	0.018824
H	3.163989	-1.953101	-1.475733
H	2.415939	1.102553	1.429876
H	4.965158	-2.250485	0.098029
H	4.270745	1.977988	0.202782
H	7.377985	-1.854616	0.302172
H	6.681214	2.366552	0.433973
H	8.255689	0.454124	0.477232

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	1.404931
O1	H37	0.961565
O2	C8	1.401471
O2	C12	1.359512
N3	C8	1.452129
N3	C13	1.339690
N3	N4	1.338023
N4	C16	1.306435
N5	C16	1.348887
N5	C13	1.309859
C6	C7	1.546154
C6	C10	1.533527
C6	C11	1.530306
C6	C9	1.527575
C7	C8	1.533333
C7	H26	1.099889
C8	H27	1.092417
C9	H30	1.092174
C9	H29	1.091423
C9	H28	1.089882
C10	H32	1.093544
C10	H33	1.091666
C10	H31	1.091326
C11	H35	1.092925
C11	H34	1.091715
C11	H36	1.091497
C12	C14	1.392712
C12	C15	1.389566
C13	H38	1.076870
C14	C18	1.381300
C14	H39	1.082866
C15	C19	1.388196
C15	H40	1.081093
C16	H41	1.078924
C17	C20	1.475642
C17	C18	1.396878
C17	C19	1.391465
C18	H42	1.082913
C19	H43	1.082805
C20	C22	1.396301
C20	C21	1.395942
C21	C23	1.387179
C21	H44	1.083353
C22	C24	1.386560
C22	H45	1.083177
C23	C25	1.388390
C23	H46	1.082521
C24	C25	1.388319
C24	H47	1.082508
C25	H48	1.082284

Solvation input


CPCM Dielectric	-0.02940282Eh
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	-1090.78514412	Eh
Nuclear Repulsion	2137.35928051	Eh
Electronic Energy	-3228.14442463	Eh
One Electron Energy	-5727.92315076	Eh
Two Electron Energy	2499.77872613	Eh
Potential Energy	-2176.78997897	Eh
Kinetic Energy	1086.00483485	Eh
Virial Ratio	2.00440174
Dispersion correction	-0.024197156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.76077	19.09512	-0.66565
y	-7.48374	5.65787	-1.82588
z	9.61596	-8.87276	0.74319
μ [Debye]			5.28868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78514412	Eh
Final Single Point Energy	-1090.80934128
CPCM Dielectric	-0.02940282	Eh
Nuclear Repulsion	2137.35928051	Eh
Dispersion correction	-0.024197156	Eh

Report data

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