bitertanol_RR_CONF6_water

Title:	bitertanol_RR_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210532
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_CONF6_water
O	-4.569860	0.433758	-0.410487
O	-1.244279	-0.727306	-0.558739
N	-2.142717	1.407618	-0.735476
N	-2.263930	2.573307	-0.095229
N	-2.202888	2.893285	-2.313950
C	-3.933994	-1.479902	0.988977
C	-3.573334	-0.530770	-0.177992
C	-2.187886	0.148329	-0.020774
C	-5.190440	-2.258641	0.591834
C	-2.809239	-2.482137	1.256439
C	-4.215642	-0.699380	2.276322
C	0.082398	-0.556660	-0.298384
C	-2.122203	1.610928	-2.052783
C	0.916862	-1.565087	-0.771556
C	0.626454	0.527783	0.377882
C	-2.290794	3.430698	-1.082696
C	2.855303	-0.393836	0.082980
C	2.282663	-1.481653	-0.579906
C	2.001222	0.597158	0.558192
C	4.315806	-0.290532	0.266080
C	5.080929	-1.412564	0.589737
C	4.965033	0.936606	0.117176
C	6.453198	-1.308876	0.764494
C	6.337133	1.039818	0.290383
C	7.087228	-0.082390	0.616386
H	-3.520630	-1.123861	-1.097514
H	-1.975105	0.390785	1.025696
H	-5.472632	-2.953608	1.384476
H	-6.042409	-1.602057	0.412687
H	-5.022707	-2.844868	-0.314575
H	-2.536570	-3.040967	0.360199
H	-3.140845	-3.204692	2.004086
H	-1.906440	-2.014851	1.652957
H	-3.367115	-0.092526	2.599821
H	-4.431837	-1.394490	3.089000
H	-5.086740	-0.044863	2.196518
H	-4.761189	0.907369	0.406747
H	-2.038121	0.819336	-2.780119
H	0.492196	-2.410009	-1.298505
H	0.018385	1.329863	0.772173
H	-2.372730	4.491302	-0.905606
H	2.911036	-2.269734	-0.974779
H	2.404212	1.445612	1.096356
H	4.599817	-2.373091	0.727440
H	4.397103	1.816711	-0.158284
H	7.027223	-2.188562	1.025290
H	6.821284	1.999061	0.161601
H	8.157466	-0.001802	0.753088

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	1.406212
O1	H37	0.963735
O2	C8	1.395184
O2	C12	1.362709
N3	C8	1.448671
N3	N4	1.335455
N3	C13	1.333062
N4	C16	1.308026
N5	C16	1.346301
N5	C13	1.311167
C6	C7	1.546850
C6	C11	1.531600
C6	C9	1.530625
C6	C10	1.530060
C7	C8	1.550922
C7	H26	1.095470
C8	H27	1.095062
C9	H30	1.092416
C9	H28	1.091280
C9	H29	1.090434
C10	H32	1.091341
C10	H33	1.091159
C10	H31	1.090819
C11	H36	1.092508
C11	H34	1.092209
C11	H35	1.091038
C12	C14	1.391814
C12	C15	1.389010
C13	H38	1.078288
C14	C18	1.381703
C14	H39	1.082548
C15	C19	1.388277
C15	H40	1.080993
C16	H41	1.078404
C17	C20	1.475556
C17	C18	1.396668
C17	C19	1.391887
C18	H42	1.082520
C19	H43	1.082541
C20	C22	1.396258
C20	C21	1.396110
C21	C23	1.387232
C21	H44	1.083071
C22	C24	1.386835
C22	H45	1.083055
C23	C25	1.388596
C23	H46	1.082297
C24	C25	1.388622
C24	H47	1.082190
C25	H48	1.081939

Solvation input


CPCM Dielectric	-0.03334225Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77378039	Eh
Nuclear Repulsion	2135.05594667	Eh
Electronic Energy	-3225.82972706	Eh
One Electron Energy	-5722.67343559	Eh
Two Electron Energy	2496.84370853	Eh
Potential Energy	-2176.79201974	Eh
Kinetic Energy	1086.01823935	Eh
Virial Ratio	2.00437888
Dispersion correction	-0.024300492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.03720	14.20855	0.17136
y	-13.56898	12.14446	-1.42452
z	11.46961	-10.10266	1.36695
μ [Debye]			5.03710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77378039	Eh
Final Single Point Energy	-1090.79808089
CPCM Dielectric	-0.03334225	Eh
Nuclear Repulsion	2135.05594667	Eh
Dispersion correction	-0.024300492	Eh

Report data

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