bitertanol_RR_CONF56_gas

Title:	bitertanol_RR_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438736
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_CONF56_gas
O	-4.448148	0.543654	-0.243507
O	-1.283641	-1.112056	-0.309437
N	-1.881679	1.071927	-0.861665
N	-2.378567	1.086301	-2.105325
N	-1.038945	2.853065	-1.781009
C	-4.053730	-1.273391	1.234003
C	-3.578179	-0.530069	-0.035417
C	-2.114309	-0.036017	0.036061
C	-3.129538	-2.439105	1.593107
C	-4.154690	-0.324497	2.431155
C	-5.443591	-1.846478	0.934426
C	0.059661	-0.892384	-0.175547
C	-1.075905	2.130314	-0.692162
C	0.825257	-0.682686	-1.312259
C	0.659595	-0.887927	1.076180
C	-1.852748	2.173677	-2.614366
C	2.812301	-0.463431	0.053415
C	2.189350	-0.477098	-1.193507
C	2.023264	-0.672905	1.183561
C	4.264996	-0.236978	0.174849
C	5.032075	-0.986630	1.065780
C	4.903359	0.732208	-0.597939
C	6.396013	-0.772677	1.182437
C	6.267685	0.945328	-0.483589
C	7.019483	0.194241	0.407812
H	-3.612865	-1.243293	-0.872549
H	-1.871095	0.345134	1.035457
H	-2.959742	-3.105855	0.746996
H	-2.155094	-2.115290	1.958875
H	-3.586095	-3.028239	2.390353
H	-3.185634	0.090812	2.718353
H	-4.530928	-0.865468	3.301371
H	-4.831244	0.506660	2.239424
H	-5.825722	-2.384197	1.803896
H	-5.406397	-2.555328	0.104111
H	-6.160402	-1.067467	0.680719
H	-4.327732	0.852279	-1.148051
H	-0.544602	2.326288	0.226625
H	0.349583	-0.692509	-2.284446
H	0.066596	-1.058715	1.966565
H	-2.068483	2.491172	-3.622602
H	2.781854	-0.341619	-2.089254
H	2.478069	-0.649797	2.165773
H	4.561209	-1.763737	1.654934
H	4.322484	1.343106	-1.277886
H	6.975045	-1.370039	1.874393
H	6.743219	1.707146	-1.087224
H	8.084608	0.361120	0.497817

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	1.397508
O1	H37	0.963301
O2	C8	1.402583
O2	C12	1.367714
N3	C13	1.340965
N3	N4	1.339326
N3	C8	1.444842
N4	C16	1.310723
N5	C13	1.307411
N5	C16	1.348454
C6	C7	1.545996
C6	C9	1.530351
C6	C11	1.532935
C6	C10	1.530936
C7	C8	1.546645
C7	H26	1.100310
C8	H27	1.096915
C9	H30	1.091386
C9	H29	1.090038
C9	H28	1.090546
C10	H31	1.092719
C10	H33	1.088719
C10	H32	1.091550
C11	H36	1.088597
C11	H35	1.092371
C11	H34	1.091395
C12	C15	1.388078
C12	C14	1.386443
C13	H38	1.079286
C14	C18	1.384600
C14	H39	1.082363
C15	C19	1.384687
C15	H40	1.083329
C16	H41	1.078835
C17	C18	1.393940
C17	C20	1.475246
C17	C19	1.394162
C18	H42	1.082487
C19	H43	1.082646
C20	C22	1.394285
C20	C21	1.394326
C21	C23	1.385537
C21	H44	1.082919
C22	C24	1.385598
C22	H45	1.083024
C23	H46	1.082092
C23	C25	1.386971
C24	C25	1.387057
C24	H47	1.082070
C25	H48	1.081869

Total SCF energy

	Value	Units
Total Energy	-1090.75680027	Eh
Nuclear Repulsion	2154.85688377	Eh
Electronic Energy	-3245.61368405	Eh
One Electron Energy	-5761.89233310	Eh
Two Electron Energy	2516.27864905	Eh
Potential Energy	-2176.78878769	Eh
Kinetic Energy	1086.03198742	Eh
Virial Ratio	2.00435053
Dispersion correction	-0.024911756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.44907	16.05242	0.60335
y	-9.68451	9.28560	-0.39891
z	12.85166	-12.28494	0.56672
μ [Debye]			2.33559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75680027	Eh
Final Single Point Energy	-1090.78171203
Nuclear Repulsion	2154.85688377	Eh
Dispersion correction	-0.024911756	Eh

Report data

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