bitertanol_RR_CONF39_water

Title:	bitertanol_RR_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438694
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF39_water
O	-3.673709	-1.080917	-1.401030
O	-1.068494	-1.083776	-0.516163
N	-2.119768	0.985091	-0.301472
N	-2.052618	2.019579	0.545547
N	-2.250076	2.746307	-1.564711
C	-4.546393	-0.800847	0.885473
C	-3.359204	-1.173156	-0.032092
C	-2.065900	-0.382639	0.179236
C	-5.058438	0.624469	0.678351
C	-5.686416	-1.775126	0.563315
C	-4.141803	-1.001597	2.347315
C	0.245929	-0.790999	-0.310213
C	-2.232298	1.436079	-1.555547
C	1.146554	-1.514278	-1.087959
C	0.721774	0.141460	0.603276
C	-2.144464	3.047930	-0.254425
C	3.007802	-0.374153	-0.038502
C	2.505220	-1.308491	-0.947703
C	2.090222	0.339825	0.726235
C	4.459743	-0.156065	0.107981
C	5.352712	-1.226871	0.033439
C	4.974639	1.123162	0.327534
C	6.717586	-1.025196	0.174242
C	6.339550	1.324710	0.469272
C	7.217310	0.251620	0.393052
H	-3.089396	-2.206549	0.230960
H	-1.844761	-0.322440	1.246990
H	-4.373867	1.377212	1.066682
H	-5.243748	0.842389	-0.374498
H	-6.004614	0.755779	1.207046
H	-6.099113	-1.617537	-0.435269
H	-6.509039	-1.635199	1.266193
H	-5.367002	-2.817777	0.637711
H	-3.717409	-1.993868	2.518782
H	-5.012956	-0.904288	2.996868
H	-3.412693	-0.263753	2.686509
H	-4.270243	-1.801228	-1.627305
H	-2.274378	0.798983	-2.422166
H	0.776165	-2.236335	-1.804431
H	0.064380	0.723907	1.232576
H	-2.126157	4.059073	0.119884
H	3.183459	-1.873363	-1.574493
H	2.437578	1.060891	1.455140
H	4.978023	-2.231996	-0.115101
H	4.306389	1.974354	0.368470
H	7.391268	-1.870309	0.120953
H	6.718236	2.325312	0.631754
H	8.282055	0.408974	0.503162

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	1.407627
O1	H37	0.962238
O2	C12	1.362293
O2	C8	1.403564
N3	N4	1.338699
N3	C8	1.450747
N3	C13	1.337444
N4	C16	1.306100
N5	C16	1.348696
N5	C13	1.310381
C6	C11	1.530025
C6	C10	1.533838
C6	C7	1.545949
C6	C9	1.528599
C7	C8	1.530429
C7	H26	1.099952
C8	H27	1.092074
C9	H28	1.089064
C9	H30	1.091792
C9	H29	1.091018
C10	H33	1.093015
C10	H31	1.091935
C10	H32	1.091020
C11	H34	1.092755
C11	H35	1.091007
C11	H36	1.091360
C12	C14	1.392532
C12	C15	1.389378
C13	H38	1.076425
C14	C18	1.381301
C14	H39	1.082537
C15	C19	1.388207
C15	H40	1.080477
C16	H41	1.078356
C17	C18	1.397220
C17	C20	1.475518
C17	C19	1.391596
C18	H42	1.082568
C19	H43	1.082541
C20	C22	1.396332
C20	C21	1.396272
C21	C23	1.386860
C21	H44	1.082928
C22	C24	1.386973
C22	H45	1.082941
C23	H46	1.082083
C23	C25	1.388474
C24	C25	1.388450
C24	H47	1.082131
C25	H48	1.081927

Solvation input


CPCM Dielectric	-0.03413321Eh
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	-1090.77438836	Eh
Nuclear Repulsion	2138.62652309	Eh
Electronic Energy	-3229.40091145	Eh
One Electron Energy	-5730.56290504	Eh
Two Electron Energy	2501.16199359	Eh
Potential Energy	-2176.79150907	Eh
Kinetic Energy	1086.01712071	Eh
Virial Ratio	2.00438047
Dispersion correction	-0.024313077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.96969	19.27291	-0.69678
y	-6.95537	5.12840	-1.82697
z	9.28470	-8.42277	0.86193
μ [Debye]			5.43153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77438836	Eh
Final Single Point Energy	-1090.79870143
CPCM Dielectric	-0.03413321	Eh
Nuclear Repulsion	2138.62652309	Eh
Dispersion correction	-0.024313077	Eh

Report data

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