bitertanol_RR_CONF91_octanol

Title:	bitertanol_RR_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210575
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_CONF91_octanol
O	-2.600793	-1.285377	-1.370264
O	-0.864715	0.877122	-0.856519
N	-2.989715	1.495110	-0.404571
N	-3.698530	1.280484	-1.519008
N	-4.330086	3.190961	-0.548580
C	-3.416741	-1.340220	0.963394
C	-2.337390	-0.885103	-0.052994
C	-1.942049	0.603370	0.011130
C	-4.822189	-0.822297	0.653119
C	-3.447769	-2.872005	0.918575
C	-3.017843	-0.906454	2.376104
C	0.396660	0.518973	-0.514964
C	-3.373445	2.646392	0.158104
C	0.780025	0.038584	0.732299
C	1.357516	0.680220	-1.510992
C	-4.491755	2.317854	-1.564075
C	3.084014	-0.131292	-0.017999
C	2.110502	-0.281093	0.965035
C	2.678115	0.362657	-1.260465
C	4.491908	-0.490627	0.239745
C	5.535389	0.291166	-0.259811
C	4.812631	-1.625922	0.987011
C	6.857787	-0.052576	-0.020862
C	6.134762	-1.968916	1.227273
C	7.163454	-1.184217	0.723506
H	-1.427710	-1.424581	0.239113
H	-1.695563	0.887137	1.036523
H	-5.542669	-1.299687	1.321007
H	-4.929243	0.252242	0.804663
H	-5.136724	-1.054957	-0.365606
H	-2.466939	-3.301603	1.134978
H	-3.766540	-3.247319	-0.054330
H	-4.144278	-3.261655	1.663274
H	-1.995056	-1.203022	2.626111
H	-3.672701	-1.375524	3.113204
H	-3.102202	0.171681	2.530301
H	-3.245560	-0.678504	-1.761870
H	-2.936306	3.033960	1.065524
H	0.075760	-0.089969	1.543243
H	1.058837	1.047367	-2.485155
H	-5.213906	2.451566	-2.354492
H	2.386539	-0.639310	1.949015
H	3.400205	0.477283	-2.059507
H	5.314261	1.189552	-0.823533
H	4.021888	-2.261748	1.366592
H	7.651910	0.570708	-0.411900
H	6.361292	-2.857912	1.802127
H	8.195373	-1.452805	0.909303

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	1.401713
O1	H37	0.968181
O2	C8	1.410108
O2	C12	1.354990
N3	C8	1.437224
N3	N4	1.338078
N3	C13	1.337648
N4	C16	1.306665
N5	C16	1.348956
N5	C13	1.308098
C6	C7	1.550863
C6	C10	1.532755
C6	C11	1.530693
C6	C9	1.529640
C7	C8	1.541414
C7	H26	1.097215
C8	H27	1.092113
C9	H28	1.092276
C9	H30	1.091267
C9	H29	1.090440
C10	H31	1.092434
C10	H33	1.091572
C10	H32	1.090422
C11	H34	1.093869
C11	H36	1.092368
C11	H35	1.091871
C12	C15	1.393311
C12	C14	1.390470
C13	H38	1.079218
C14	C18	1.387994
C14	H39	1.081733
C15	C19	1.381156
C15	H40	1.083051
C16	H41	1.078953
C17	C20	1.475710
C17	C19	1.397305
C17	C18	1.391590
C18	H42	1.082928
C19	H43	1.083061
C20	C22	1.396483
C20	C21	1.396284
C21	C23	1.387080
C21	H44	1.083410
C22	C24	1.386867
C22	H45	1.083342
C23	C25	1.388570
C23	H46	1.082601
C24	C25	1.388431
C24	H47	1.082630
C25	H48	1.082366

Solvation input


CPCM Dielectric	-0.03195073Eh
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	-1090.78431225	Eh
Nuclear Repulsion	2132.28092423	Eh
Electronic Energy	-3223.06523648	Eh
One Electron Energy	-5717.04614617	Eh
Two Electron Energy	2493.98090969	Eh
Potential Energy	-2176.78453117	Eh
Kinetic Energy	1086.00021893	Eh
Virial Ratio	2.00440524
Dispersion correction	-0.024483333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.39224	10.71897	0.32674
y	-13.27238	13.14800	-0.12438
z	11.96890	-10.24790	1.72099
μ [Debye]			4.46377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78431225	Eh
Final Single Point Energy	-1090.80879558
CPCM Dielectric	-0.03195073	Eh
Nuclear Repulsion	2132.28092423	Eh
Dispersion correction	-0.024483333	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License