bitertanol_RR_CONF31_water

Title:	bitertanol_RR_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210558
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_CONF31_water
O	-4.518869	0.649793	-0.006181
O	-1.286353	-0.610948	-0.600284
N	-2.183804	1.533023	-0.702595
N	-2.058442	2.687366	-0.042684
N	-2.400546	3.060755	-2.227221
C	-3.852385	-1.516003	0.928669
C	-3.590372	-0.403570	-0.118252
C	-2.204961	0.259488	-0.011535
C	-2.856991	-2.669909	0.786377
C	-3.798190	-0.971977	2.356123
C	-5.256202	-2.075256	0.665255
C	0.044146	-0.495568	-0.333733
C	-2.399593	1.771097	-1.997068
C	0.622084	0.532642	0.400025
C	0.846141	-1.505298	-0.858365
C	-2.190152	3.569956	-0.996968
C	2.819677	-0.448397	0.063540
C	1.997504	0.544281	0.588798
C	2.213197	-1.478393	-0.659408
C	4.282765	-0.403390	0.251795
C	5.013363	-1.566935	0.499634
C	4.970033	0.810000	0.179938
C	6.388892	-1.517420	0.673323
C	6.345102	0.859435	0.353092
C	7.060725	-0.304343	0.601270
H	-3.650862	-0.863242	-1.116771
H	-1.957114	0.484741	1.029539
H	-2.790364	-3.029290	-0.242256
H	-1.852074	-2.409033	1.117660
H	-3.184378	-3.509399	1.402513
H	-2.801709	-0.623153	2.634832
H	-4.062561	-1.758787	3.065232
H	-4.496428	-0.148349	2.508883
H	-6.046730	-1.344358	0.846934
H	-5.455459	-2.915183	1.332347
H	-5.359938	-2.440108	-0.359430
H	-5.383319	0.317412	-0.266393
H	-2.541050	0.994475	-2.731924
H	0.039657	1.336646	0.827724
H	0.394542	-2.305461	-1.430796
H	-2.127720	4.628326	-0.799838
H	2.426788	1.348714	1.172481
H	2.817280	-2.264391	-1.094521
H	4.502747	-2.518916	0.577207
H	4.428953	1.723027	-0.035334
H	6.936233	-2.429355	0.873058
H	6.858810	1.809428	0.284455
H	8.133554	-0.266231	0.736317

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	1.408631
O1	H37	0.962009
O2	C8	1.395752
O2	C12	1.361833
N3	C8	1.449104
N3	N4	1.335555
N3	C13	1.333756
N4	C16	1.306511
N5	C16	1.347989
N5	C13	1.310034
C6	C7	1.549904
C6	C11	1.533901
C6	C9	1.530541
C6	C10	1.528570
C7	C8	1.539610
C7	H26	1.100908
C8	H27	1.093619
C9	H28	1.091641
C9	H30	1.091581
C9	H29	1.089799
C10	H31	1.091939
C10	H32	1.091695
C10	H33	1.090521
C11	H36	1.092638
C11	H34	1.091858
C11	H35	1.090959
C12	C15	1.392117
C12	C14	1.389111
C13	H38	1.078501
C14	C18	1.388363
C14	H39	1.081004
C15	C19	1.381720
C15	H40	1.082534
C16	H41	1.078381
C17	C20	1.475836
C17	C19	1.396912
C17	C18	1.391860
C18	H42	1.082628
C19	H43	1.082604
C20	C22	1.396358
C20	C21	1.396078
C21	C23	1.387335
C21	H44	1.083058
C22	C24	1.386810
C22	H45	1.082926
C23	C25	1.388563
C23	H46	1.082175
C24	C25	1.388556
C24	H47	1.082171
C25	H48	1.081967

Solvation input


CPCM Dielectric	-0.03582911Eh
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	-1090.77353375	Eh
Nuclear Repulsion	2134.68314421	Eh
Electronic Energy	-3225.45667795	Eh
One Electron Energy	-5722.37194491	Eh
Two Electron Energy	2496.91526695	Eh
Potential Energy	-2176.79408952	Eh
Kinetic Energy	1086.02055577	Eh
Virial Ratio	2.00437651
Dispersion correction	-0.024093727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.12638	13.59734	-0.52903
y	-15.27624	13.22128	-2.05496
z	9.69454	-9.35618	0.33836
μ [Debye]			5.46175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77353375	Eh
Final Single Point Energy	-1090.79762747
CPCM Dielectric	-0.03582911	Eh
Nuclear Repulsion	2134.68314421	Eh
Dispersion correction	-0.024093727	Eh

Report data

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