bitertanol_RR_CONF87_octanol

Title:	bitertanol_RR_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210580
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_CONF87_octanol
O	-4.414403	0.754609	0.638102
O	-1.321101	-0.577138	-0.450858
N	-2.182473	1.572969	-0.611949
N	-2.336318	1.598532	-1.936414
N	-2.229330	3.678936	-1.114918
C	-3.830078	-1.621882	0.802584
C	-3.631900	-0.270580	0.068567
C	-2.214614	0.319826	0.117405
C	-3.245822	-2.788743	0.000568
C	-3.223481	-1.597937	2.205157
C	-5.340941	-1.863174	0.915886
C	0.018688	-0.439919	-0.268386
C	-2.130685	2.818608	-0.132990
C	0.625187	0.561209	0.479264
C	0.805202	-1.409518	-0.884916
C	-2.352529	2.879545	-2.194688
C	2.811264	-0.387237	0.007023
C	2.007820	0.577330	0.607109
C	2.178609	-1.381517	-0.743474
C	4.278738	-0.366785	0.162720
C	4.986616	0.836301	0.142251
C	4.992799	-1.553518	0.339613
C	6.364872	0.852075	0.296613
C	6.370957	-1.537887	0.493013
C	7.063232	-0.334744	0.473128
H	-3.896331	-0.418897	-0.988008
H	-1.959586	0.560977	1.156035
H	-3.609307	-2.788876	-1.030155
H	-2.158850	-2.789483	-0.030865
H	-3.553504	-3.735033	0.450190
H	-3.493219	-2.504787	2.750494
H	-3.582990	-0.750373	2.792027
H	-2.132001	-1.558250	2.187017
H	-5.834101	-1.149922	1.577080
H	-5.530288	-2.857702	1.323880
H	-5.833989	-1.820443	-0.059496
H	-5.302702	0.709022	0.274377
H	-2.020772	3.045151	0.916175
H	0.058647	1.332366	0.981325
H	0.334884	-2.183058	-1.478949
H	-2.452466	3.255842	-3.200969
H	2.456475	1.356484	1.210561
H	2.768008	-2.139546	-1.243910
H	4.459988	1.769336	-0.017049
H	4.465559	-2.498870	0.380262
H	6.895334	1.795306	0.270505
H	6.903741	-2.469028	0.637575
H	8.138658	-0.322218	0.594086

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	1.409856
O1	H37	0.960963
O2	C8	1.387744
O2	C12	1.359103
N3	C8	1.450296
N3	C13	1.335552
N3	N4	1.333615
N4	C16	1.306890
N5	C16	1.349113
N5	C13	1.309228
C6	C7	1.550507
C6	C11	1.534199
C6	C9	1.531715
C6	C10	1.528314
C7	C8	1.536120
C7	H26	1.099214
C8	H27	1.096333
C9	H28	1.092937
C9	H30	1.091922
C9	H29	1.087427
C10	H33	1.092352
C10	H31	1.092029
C10	H32	1.091800
C11	H36	1.093751
C11	H35	1.091511
C11	H34	1.090464
C12	C15	1.392421
C12	C14	1.388913
C13	H38	1.078958
C14	C18	1.388625
C14	H39	1.080609
C15	C19	1.380955
C15	H40	1.082792
C16	H41	1.078976
C17	C20	1.475852
C17	C19	1.397172
C17	C18	1.391408
C18	H42	1.082833
C19	H43	1.082791
C20	C22	1.396248
C20	C21	1.396039
C21	C23	1.386963
C21	H44	1.083175
C22	C24	1.386757
C22	H45	1.083201
C23	C25	1.388310
C23	H46	1.082477
C24	C25	1.388234
C24	H47	1.082488
C25	H48	1.082279

Solvation input


CPCM Dielectric	-0.03233886Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78496065	Eh
Nuclear Repulsion	2136.49838645	Eh
Electronic Energy	-3227.28334710	Eh
One Electron Energy	-5726.01187116	Eh
Two Electron Energy	2498.72852406	Eh
Potential Energy	-2176.79586988	Eh
Kinetic Energy	1086.01090923	Eh
Virial Ratio	2.00439595
Dispersion correction	-0.024058449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.90841	13.46671	-0.44170
y	-15.24587	14.10236	-1.14352
z	9.11438	-8.06383	1.05055
μ [Debye]			4.10356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78496065	Eh
Final Single Point Energy	-1090.8090191
CPCM Dielectric	-0.03233886	Eh
Nuclear Repulsion	2136.49838645	Eh
Dispersion correction	-0.024058449	Eh

Report data

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