bitertanol_RR_CONF40_gas

Title:	bitertanol_RR_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210662
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_CONF40_gas
O	-3.635149	-1.078459	-1.433830
O	-1.047678	-0.956455	-0.663654
N	-2.173151	1.036989	-0.198198
N	-2.089758	1.968449	0.761016
N	-2.449836	2.925491	-1.232118
C	-4.488870	-0.858638	0.865784
C	-3.302686	-1.185736	-0.075827
C	-2.028846	-0.364360	0.130832
C	-5.156770	0.484603	0.564404
C	-5.533005	-1.967741	0.673337
C	-4.022222	-0.888659	2.322972
C	0.267129	-0.709202	-0.421109
C	-2.386617	1.627445	-1.384791
C	1.162807	-1.438500	-1.197891
C	0.751146	0.188292	0.522463
C	-2.265869	3.082671	0.094703
C	3.033539	-0.386992	-0.079534
C	2.522654	-1.277091	-1.025468
C	2.122031	0.334512	0.682139
C	4.487005	-0.213265	0.098731
C	5.039078	1.056263	0.267117
C	5.344432	-1.312971	0.101337
C	6.404522	1.221323	0.434752
C	6.710547	-1.149039	0.265880
C	7.246591	0.119134	0.433947
H	-2.994884	-2.215240	0.171829
H	-1.757228	-0.389209	1.189621
H	-5.418014	0.582215	-0.488902
H	-6.080971	0.568752	1.139376
H	-4.536388	1.334722	0.841117
H	-5.972514	-1.959691	-0.327017
H	-6.361601	-1.833684	1.369534
H	-5.113083	-2.960158	0.854233
H	-3.385741	-0.037574	2.568669
H	-3.474563	-1.805050	2.558785
H	-4.880322	-0.846053	2.995120
H	-4.264858	-1.765352	-1.660937
H	-2.482020	1.083750	-2.309444
H	0.780525	-2.125750	-1.941257
H	0.095019	0.792491	1.133575
H	-2.255805	4.044346	0.583230
H	3.201962	-1.837334	-1.655566
H	2.481515	1.022010	1.437384
H	4.394609	1.926118	0.240058
H	4.934459	-2.310031	-0.002024
H	6.812943	2.216143	0.555725
H	7.357683	-2.016412	0.271821
H	8.313131	0.247759	0.562522

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	1.402217
O1	H37	0.959131
O2	C8	1.394444
O2	C12	1.359662
N3	C8	1.446673
N3	C13	1.342464
N3	N4	1.339651
N4	C16	1.310145
N5	C16	1.348704
N5	C13	1.308522
C6	C7	1.549405
C6	C10	1.535371
C6	C11	1.530379
C6	C9	1.530103
C7	C8	1.529717
C7	H26	1.102703
C8	H27	1.093356
C9	H29	1.091706
C9	H28	1.089601
C9	H30	1.088185
C10	H33	1.092680
C10	H31	1.092676
C10	H32	1.090520
C11	H35	1.093303
C11	H36	1.090841
C11	H34	1.090789
C12	C14	1.391943
C12	C15	1.389279
C13	H38	1.076889
C14	C18	1.380205
C14	H39	1.082148
C15	C19	1.387877
C15	H40	1.081211
C16	H41	1.078693
C17	C20	1.474626
C17	C18	1.395733
C17	C19	1.389806
C18	H42	1.082753
C19	H43	1.082718
C20	C21	1.394575
C20	C22	1.394468
C21	C23	1.385563
C21	H44	1.082922
C22	C24	1.385719
C22	H45	1.083000
C23	C25	1.387048
C23	H46	1.082178
C24	C25	1.387030
C24	H47	1.082200
C25	H48	1.081935

Total SCF energy

	Value	Units
Total Energy	-1090.75624830	Eh
Nuclear Repulsion	2137.61223165	Eh
Electronic Energy	-3228.36847995	Eh
One Electron Energy	-5727.69751038	Eh
Two Electron Energy	2499.32903043	Eh
Potential Energy	-2176.78435420	Eh
Kinetic Energy	1086.02810590	Eh
Virial Ratio	2.00435361
Dispersion correction	-0.024448815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.52411	18.95230	-0.57181
y	-7.67071	6.37561	-1.29510
z	9.00889	-8.53646	0.47244
μ [Debye]			3.79353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7562483	Eh
Final Single Point Energy	-1090.78069712
Nuclear Repulsion	2137.61223165	Eh
Dispersion correction	-0.024448815	Eh

Report data

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