bitertanol_RS_CONF80_water

Title:	bitertanol_RS_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210373
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_RS_CONF80_water
O	2.958088	2.349663	0.732322
O	1.062895	0.570212	0.931422
N	2.239622	-1.170659	-0.039022
N	2.642431	-1.850273	1.039332
N	2.342812	-3.236658	-0.700432
C	4.489893	1.065487	-0.560873
C	3.327133	1.019654	0.455821
C	2.060798	0.261684	-0.004595
C	5.655861	1.797865	0.113865
C	4.984669	-0.334394	-0.937786
C	4.099690	1.815242	-1.836046
C	-0.254615	0.419507	0.627670
C	2.063851	-2.011380	-1.061976
C	-0.748955	0.015195	-0.605650
C	-1.142730	0.714034	1.658853
C	2.689104	-3.076403	0.592710
C	-3.025782	0.220661	0.217088
C	-2.120919	-0.076010	-0.797564
C	-2.504723	0.616137	1.451806
C	-4.481788	0.122733	-0.001835
C	-5.047750	0.481763	-1.226820
C	-5.328766	-0.329516	1.011905
C	-6.416292	0.389963	-1.431701
C	-6.697657	-0.418341	0.808223
C	-7.247909	-0.059613	-0.414902
H	3.694938	0.521919	1.363952
H	1.777086	0.577074	-1.013459
H	6.516702	1.825344	-0.556529
H	5.409683	2.826646	0.372420
H	5.970203	1.286643	1.026896
H	5.943704	-0.250567	-1.451937
H	4.317235	-0.854041	-1.624280
H	5.142215	-0.968927	-0.063686
H	3.281095	1.332259	-2.374148
H	4.949167	1.843844	-2.520793
H	3.807480	2.846383	-1.639208
H	2.371252	2.354483	1.494719
H	1.750920	-1.692949	-2.044234
H	-0.106383	-0.231898	-1.437929
H	-0.760488	1.034609	2.619468
H	2.982177	-3.896440	1.228849
H	-2.478919	-0.407818	-1.763675
H	-3.171358	0.874108	2.264803
H	-4.417755	0.856398	-2.023891
H	-4.915065	-0.634384	1.965007
H	-6.834591	0.680579	-2.386455
H	-7.334653	-0.777509	1.605793
H	-8.315774	-0.129297	-0.574247

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	1.407683
O1	H37	0.962106
O2	C8	1.402543
O2	C12	1.360445
N3	C8	1.443873
N3	N4	1.336779
N3	C13	1.335718
N4	C16	1.305773
N5	C16	1.348264
N5	C13	1.307608
C6	C7	1.545244
C6	C9	1.533340
C6	C10	1.531840
C6	C11	1.529855
C7	C8	1.545997
C7	H26	1.098964
C8	H27	1.094427
C9	H30	1.092604
C9	H28	1.091435
C9	H29	1.088965
C10	H33	1.091560
C10	H31	1.091387
C10	H32	1.089392
C11	H34	1.092211
C11	H35	1.091470
C11	H36	1.089671
C12	C15	1.392420
C12	C14	1.388855
C13	H38	1.078960
C14	C18	1.388321
C14	H39	1.080112
C15	C19	1.381114
C15	H40	1.082432
C16	H41	1.078437
C17	C20	1.475626
C17	C19	1.397295
C17	C18	1.391513
C18	H42	1.082419
C19	H43	1.082550
C20	C21	1.396354
C20	C22	1.396270
C21	C23	1.386835
C21	H44	1.082851
C22	C24	1.386809
C22	H45	1.082819
C23	C25	1.388375
C23	H46	1.082121
C24	C25	1.388344
C24	H47	1.082074
C25	H48	1.081935

Solvation input


CPCM Dielectric	-0.03624937Eh
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	-1090.77443951	Eh
Nuclear Repulsion	2129.85820077	Eh
Electronic Energy	-3220.63264029	Eh
One Electron Energy	-5712.29282290	Eh
Two Electron Energy	2491.66018261	Eh
Potential Energy	-2176.79964959	Eh
Kinetic Energy	1086.02521007	Eh
Virial Ratio	2.00437304
Dispersion correction	-0.024117283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.63873	-18.95385	-0.31513
y	8.48097	-7.80817	0.67279
z	-7.03439	6.39785	-0.63653
μ [Debye]			2.48671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77443951	Eh
Final Single Point Energy	-1090.7985568
CPCM Dielectric	-0.03624937	Eh
Nuclear Repulsion	2129.85820077	Eh
Dispersion correction	-0.024117283	Eh

Report data

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