bitertanol_RR_CONF52_water

Title:	bitertanol_RR_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210540
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_CONF52_water
O	-4.581756	0.481842	0.140351
O	-1.262364	-0.435495	-0.778879
N	-2.237885	1.641285	-0.422923
N	-2.131303	2.651758	0.442789
N	-2.483711	3.426561	-1.632340
C	-3.755005	-1.698293	0.681300
C	-3.562348	-0.432121	-0.183385
C	-2.189526	0.254933	0.004151
C	-2.636313	-2.716833	0.450078
C	-3.813218	-1.356804	2.171651
C	-5.078927	-2.345897	0.264671
C	0.066168	-0.370466	-0.488603
C	-2.454694	2.116588	-1.651480
C	0.634276	0.502917	0.430108
C	0.876355	-1.260770	-1.187267
C	-2.279723	3.696727	-0.328280
C	2.835980	-0.407975	-0.047014
C	2.005975	0.472283	0.641419
C	2.240387	-1.273752	-0.968117
C	4.293927	-0.419727	0.182372
C	5.181742	-0.640840	-0.872467
C	4.820855	-0.204349	1.457614
C	6.552293	-0.645180	-0.659515
C	6.191394	-0.206453	1.670249
C	7.063683	-0.426742	0.612699
H	-3.629043	-0.731912	-1.238615
H	-1.906193	0.281812	1.059941
H	-1.674994	-2.397241	0.853868
H	-2.891481	-3.650401	0.955466
H	-2.499250	-2.947401	-0.607704
H	-4.638133	-0.686238	2.413275
H	-2.890227	-0.898111	2.533826
H	-3.957070	-2.270231	2.753157
H	-5.933123	-1.694038	0.446675
H	-5.242928	-3.266053	0.828956
H	-5.076883	-2.609465	-0.795940
H	-4.809936	0.993324	-0.641650
H	-2.576046	1.491010	-2.522105
H	0.047608	1.227176	0.977841
H	0.431768	-1.948956	-1.894588
H	-2.238279	4.699185	0.066208
H	2.428814	1.177161	1.345620
H	2.845494	-1.989473	-1.510050
H	4.801923	-0.790356	-1.875453
H	4.155759	-0.052021	2.298514
H	7.222364	-0.810518	-1.493006
H	6.577718	-0.042641	2.667730
H	8.132858	-0.428369	0.778726

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	1.406885
O1	H37	0.961876
O2	C8	1.396229
O2	C12	1.361428
N3	C8	1.451448
N3	C13	1.335017
N3	N4	1.334868
N4	C16	1.307110
N5	C16	1.347284
N5	C13	1.310434
C6	C7	1.545312
C6	C11	1.531581
C6	C9	1.530477
C6	C10	1.530082
C7	C8	1.546562
C7	H26	1.099015
C8	H27	1.093477
C9	H29	1.091823
C9	H30	1.091261
C9	H28	1.090559
C10	H32	1.092466
C10	H33	1.092333
C10	H31	1.090195
C11	H36	1.092871
C11	H35	1.091788
C11	H34	1.089815
C12	C15	1.391825
C12	C14	1.389091
C13	H38	1.078917
C14	C18	1.388218
C14	H39	1.081084
C15	C19	1.381586
C15	H40	1.082387
C16	H41	1.078082
C17	C20	1.475929
C17	C19	1.397402
C17	C18	1.392014
C18	H42	1.082379
C19	H43	1.082637
C20	C22	1.396525
C20	C21	1.396349
C21	C23	1.387003
C21	H44	1.082866
C22	C24	1.386937
C22	H45	1.082899
C23	C25	1.388439
C23	H46	1.082146
C24	C25	1.388462
C24	H47	1.082150
C25	H48	1.081990

Solvation input


CPCM Dielectric	-0.03489668Eh
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	-1090.77403490	Eh
Nuclear Repulsion	2134.46121205	Eh
Electronic Energy	-3225.23524695	Eh
One Electron Energy	-5721.53020012	Eh
Two Electron Energy	2496.29495317	Eh
Potential Energy	-2176.79290180	Eh
Kinetic Energy	1086.01886690	Eh
Virial Ratio	2.00437853
Dispersion correction	-0.024254929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69638	12.77918	0.08280
y	-16.41759	15.00125	-1.41633
z	6.87072	-7.27406	-0.40334
μ [Debye]			3.74908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7740349	Eh
Final Single Point Energy	-1090.79828983
CPCM Dielectric	-0.03489668	Eh
Nuclear Repulsion	2134.46121205	Eh
Dispersion correction	-0.024254929	Eh

Report data

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