bitertanol_RS_CONF16_water

Title:	bitertanol_RS_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210415
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_CONF16_water
O	3.081751	2.365560	0.602832
O	1.083310	0.668915	0.884872
N	2.161042	-1.119962	-0.130508
N	1.978963	-1.788299	-1.274813
N	2.478871	-3.202739	0.392216
C	4.590086	0.879183	-0.497817
C	3.361935	0.996333	0.433059
C	2.063302	0.320065	-0.059118
C	4.302181	1.433158	-1.894192
C	5.725888	1.690728	0.139115
C	5.080747	-0.567153	-0.617344
C	-0.241745	0.529747	0.600775
C	2.457718	-1.976780	0.851577
C	-1.111151	0.897401	1.623982
C	-0.753812	0.062353	-0.602528
C	2.182853	-3.027407	-0.911747
C	-3.017447	0.311709	0.249192
C	-2.476452	0.789424	1.445885
C	-2.129269	-0.039992	-0.763518
C	-4.475880	0.166633	0.074015
C	-5.078673	0.384845	-1.166789
C	-5.288232	-0.206270	1.147228
C	-6.447209	0.229248	-1.329873
C	-6.657140	-0.357946	0.985294
C	-7.243201	-0.143215	-0.254838
H	3.633463	0.535319	1.395844
H	1.803884	0.672159	-1.060823
H	3.549825	0.850505	-2.429210
H	3.966176	2.470107	-1.864824
H	5.210003	1.403777	-2.499366
H	5.515464	2.758741	0.164991
H	6.644706	1.551775	-0.433019
H	5.927126	1.362246	1.161617
H	4.429187	-1.197603	-1.220437
H	5.210597	-1.038054	0.359577
H	6.054987	-0.576070	-1.109504
H	2.438588	2.460815	1.313063
H	2.642291	-1.678012	1.871240
H	-0.711597	1.274881	2.556574
H	-0.117985	-0.247014	-1.419826
H	2.111755	-3.841811	-1.614892
H	-3.129189	1.098654	2.252128
H	-2.504455	-0.431810	-1.700255
H	-4.477972	0.695872	-2.012376
H	-4.846954	-0.401963	2.116477
H	-6.893554	0.407146	-2.299502
H	-7.265659	-0.654505	1.829569
H	-8.310641	-0.265451	-0.382415

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	1.407874
O1	H37	0.962892
O2	C8	1.404706
O2	C12	1.362296
N3	C8	1.445105
N3	N4	1.337633
N3	C13	1.336654
N4	C16	1.307202
N5	C16	1.348587
N5	C13	1.309365
C6	C7	1.545513
C6	C10	1.534384
C6	C11	1.531967
C6	C9	1.529588
C7	C8	1.544676
C7	H26	1.101461
C8	H27	1.093015
C9	H28	1.091681
C9	H30	1.091439
C9	H29	1.090424
C10	H33	1.092661
C10	H32	1.091271
C10	H31	1.088852
C11	H35	1.092238
C11	H36	1.091533
C11	H34	1.088907
C12	C14	1.392117
C12	C15	1.388743
C13	H38	1.078444
C14	C18	1.381095
C14	H39	1.082526
C15	C19	1.388623
C15	H40	1.080722
C16	H41	1.078296
C17	C20	1.476063
C17	C18	1.397484
C17	C19	1.392169
C18	H42	1.082459
C19	H43	1.082480
C20	C22	1.396696
C20	C21	1.396628
C21	C23	1.386974
C21	H44	1.082865
C22	C24	1.386772
C22	H45	1.082805
C23	C25	1.388536
C23	H46	1.082152
C24	C25	1.388346
C24	H47	1.082147
C25	H48	1.081964

Solvation input


CPCM Dielectric	-0.03294837Eh
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	-1090.77530598	Eh
Nuclear Repulsion	2132.91500358	Eh
Electronic Energy	-3223.69030956	Eh
One Electron Energy	-5718.37586029	Eh
Two Electron Energy	2494.68555073	Eh
Potential Energy	-2176.77610768	Eh
Kinetic Energy	1086.00080171	Eh
Virial Ratio	2.00439641
Dispersion correction	-0.024292502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.79220	-19.82811	-0.03591
y	6.85787	-6.19543	0.66244
z	-4.56803	5.11049	0.54246
μ [Debye]			2.17822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77530598	Eh
Final Single Point Energy	-1090.79959848
CPCM Dielectric	-0.03294837	Eh
Nuclear Repulsion	2132.91500358	Eh
Dispersion correction	-0.024292502	Eh

Report data

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