bitertanol_RR_CONF19_water

Title:	bitertanol_RR_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210565
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_CONF19_water
O	-3.844103	-0.406932	-1.623623
O	-1.089244	-0.805420	-0.856369
N	-2.105355	1.105837	-0.015367
N	-2.093800	1.844874	1.100585
N	-2.062768	3.163168	-0.711286
C	-4.490039	-1.142228	0.646579
C	-3.393109	-1.006376	-0.432241
C	-2.076556	-0.345210	0.028242
C	-3.968725	-2.015856	1.789465
C	-4.958277	0.199938	1.210506
C	-5.686972	-1.854958	0.008633
C	0.229035	-0.609122	-0.569504
C	-2.077752	1.907701	-1.086644
C	0.710475	-0.016894	0.591201
C	1.125286	-1.065764	-1.531993
C	-2.081262	3.064843	0.633008
C	2.995621	-0.356459	-0.165173
C	2.080636	0.102051	0.778500
C	2.485912	-0.941756	-1.327226
C	4.449433	-0.234027	0.058233
C	5.324928	-0.006171	-1.005673
C	4.985885	-0.347377	1.342957
C	6.691100	0.102370	-0.791838
C	6.351166	-0.234281	1.557500
C	7.210995	-0.010147	0.490639
H	-3.108323	-2.028867	-0.701361
H	-1.847744	-0.618976	1.060682
H	-3.167766	-1.541381	2.358398
H	-4.772889	-2.225213	2.496694
H	-3.596076	-2.975559	1.424522
H	-5.814306	0.041312	1.868603
H	-5.291503	0.897533	0.437106
H	-4.188988	0.697372	1.799298
H	-6.446936	-2.052499	0.766620
H	-5.399117	-2.814570	-0.426869
H	-6.159600	-1.260107	-0.773657
H	-4.392938	0.357588	-1.415088
H	-2.045726	1.554507	-2.103908
H	0.056461	0.367042	1.361097
H	0.751266	-1.532411	-2.434296
H	-2.074443	3.920825	1.288931
H	2.430216	0.585143	1.681795
H	3.158925	-1.329547	-2.081113
H	4.938058	0.106365	-2.010795
H	4.334097	-0.544696	2.184882
H	7.350579	0.282727	-1.630657
H	6.743884	-0.330912	2.561228
H	8.276676	0.074824	0.657196

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	1.407878
O1	H37	0.963949
O2	C8	1.403252
O2	C12	1.363336
N3	C8	1.451988
N3	N4	1.338528
N3	C13	1.338425
N4	C16	1.306564
N5	C16	1.348012
N5	C13	1.310464
C6	C7	1.544527
C6	C11	1.532191
C6	C9	1.530092
C6	C10	1.529271
C7	C8	1.543534
C7	H26	1.094996
C8	H27	1.092353
C9	H30	1.092282
C9	H29	1.091184
C9	H28	1.091030
C10	H32	1.093538
C10	H31	1.091348
C10	H33	1.089001
C11	H35	1.092418
C11	H34	1.091381
C11	H36	1.090506
C12	C15	1.392183
C12	C14	1.389156
C13	H38	1.077310
C14	C18	1.388009
C14	H39	1.080685
C15	C19	1.381525
C15	H40	1.082498
C16	H41	1.078419
C17	C20	1.475964
C17	C19	1.397406
C17	C18	1.392102
C18	H42	1.082371
C19	H43	1.082439
C20	C22	1.396834
C20	C21	1.396534
C21	C23	1.387059
C21	H44	1.082868
C22	C24	1.386655
C22	H45	1.082867
C23	C25	1.388416
C23	H46	1.082155
C24	C25	1.388429
C24	H47	1.082144
C25	H48	1.081960

Solvation input


CPCM Dielectric	-0.03339226Eh
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	-1090.77320243	Eh
Nuclear Repulsion	2135.94418957	Eh
Electronic Energy	-3226.71739199	Eh
One Electron Energy	-5724.61926726	Eh
Two Electron Energy	2497.90187527	Eh
Potential Energy	-2176.77906967	Eh
Kinetic Energy	1086.00586724	Eh
Virial Ratio	2.00438979
Dispersion correction	-0.024297291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.37709	18.83296	-0.54413
y	-9.58571	8.54464	-1.04107
z	7.77093	-6.94354	0.82739
μ [Debye]			3.65213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77320243	Eh
Final Single Point Energy	-1090.79749972
CPCM Dielectric	-0.03339226	Eh
Nuclear Repulsion	2135.94418957	Eh
Dispersion correction	-0.024297291	Eh

Report data

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