bitertanol_RS_CONF68_water

Title:	bitertanol_RS_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210384
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_CONF68_water
O	3.936183	0.277028	1.350343
O	1.329827	0.428835	0.544686
N	2.198500	-1.635415	-0.117064
N	2.511278	-2.190976	1.060174
N	2.064158	-3.775708	-0.459845
C	3.919517	1.776650	-0.526954
C	3.643238	0.344275	-0.022713
C	2.232241	-0.195075	-0.313381
C	3.614764	1.861091	-2.023424
C	3.123834	2.853016	0.213674
C	5.415568	2.047950	-0.326815
C	-0.011397	0.356284	0.333491
C	1.940610	-2.593584	-1.009205
C	-0.795157	1.014442	1.277950
C	-0.623163	-0.299659	-0.727092
C	2.413023	-3.469262	0.803947
C	-2.809566	0.336547	0.118284
C	-2.171527	1.005980	1.165594
C	-2.008893	-0.306957	-0.820025
C	-4.281630	0.309518	0.018944
C	-4.951020	-0.855714	-0.359669
C	-5.038378	1.445943	0.310766
C	-6.335542	-0.884561	-0.440413
C	-6.422656	1.417405	0.228765
C	-7.077480	0.251545	-0.145694
H	4.311989	-0.312633	-0.600929
H	1.987519	-0.038674	-1.367770
H	2.547274	1.795297	-2.242049
H	3.954831	2.819072	-2.419808
H	4.122552	1.076463	-2.589338
H	3.260756	2.796478	1.293736
H	2.055244	2.805963	0.007080
H	3.467750	3.839559	-0.103891
H	5.694202	2.071930	0.726624
H	5.681620	3.015715	-0.755480
H	6.030866	1.291437	-0.819404
H	3.794117	-0.630469	1.653440
H	1.682802	-2.389418	-2.036647
H	-0.319247	1.525945	2.104808
H	-0.062095	-0.800855	-1.502085
H	2.601881	-4.213358	1.561138
H	-2.758000	1.511214	1.922393
H	-2.462866	-0.817228	-1.660008
H	-4.387723	-1.756197	-0.571371
H	-4.541831	2.368032	0.586771
H	-6.835916	-1.800903	-0.725182
H	-6.990194	2.311350	0.452016
H	-8.157503	0.228441	-0.206247

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	1.405568
O1	H37	0.967265
O2	C8	1.392801
O2	C12	1.359687
N3	C8	1.454049
N3	N4	1.338793
N3	C13	1.334358
N4	C16	1.307410
N5	C16	1.346397
N5	C13	1.309381
C6	C7	1.543466
C6	C11	1.533567
C6	C10	1.529773
C6	C9	1.529519
C7	C8	1.538278
C7	H26	1.101404
C8	H27	1.093657
C9	H30	1.092588
C9	H28	1.091632
C9	H29	1.091097
C10	H33	1.091967
C10	H31	1.090173
C10	H32	1.089394
C11	H36	1.092496
C11	H35	1.091378
C11	H34	1.089929
C12	C14	1.392643
C12	C15	1.389012
C13	H38	1.078789
C14	C18	1.380974
C14	H39	1.082506
C15	C19	1.388862
C15	H40	1.080097
C16	H41	1.078278
C17	C20	1.475660
C17	C18	1.397173
C17	C19	1.391258
C18	H42	1.082569
C19	H43	1.082608
C20	C22	1.396170
C20	C21	1.396136
C21	C23	1.387174
C21	H44	1.083047
C22	C24	1.386998
C22	H45	1.083045
C23	C25	1.388549
C23	H46	1.082197
C24	C25	1.388612
C24	H47	1.082164
C25	H48	1.081966

Solvation input


CPCM Dielectric	-0.03768166Eh
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	-1090.77548013	Eh
Nuclear Repulsion	2137.91250099	Eh
Electronic Energy	-3228.68798113	Eh
One Electron Energy	-5728.54650149	Eh
Two Electron Energy	2499.85852036	Eh
Potential Energy	-2176.79829378	Eh
Kinetic Energy	1086.02281364	Eh
Virial Ratio	2.00437621
Dispersion correction	-0.023829244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.94555	-14.21499	-0.26945
y	15.71666	-15.30807	0.40859
z	-6.98915	5.28744	-1.70171
μ [Debye]			4.50076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77548013	Eh
Final Single Point Energy	-1090.79930938
CPCM Dielectric	-0.03768166	Eh
Nuclear Repulsion	2137.91250099	Eh
Dispersion correction	-0.023829244	Eh

Report data

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