bitertanol_RR_CONF41_gas

Title:	bitertanol_RR_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210661
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_CONF41_gas
O	-3.643127	-0.793330	-1.594534
O	-1.059136	-0.847494	-0.787978
N	-2.156303	1.087141	-0.071812
N	-2.065403	1.880288	1.004203
N	-2.379935	3.102711	-0.846467
C	-4.514704	-0.909604	0.705774
C	-3.324874	-1.110256	-0.265955
C	-2.040664	-0.348183	0.068047
C	-4.067237	-1.194671	2.141393
C	-5.141607	0.483591	0.626583
C	-5.585208	-1.942060	0.323422
C	0.256730	-0.647307	-0.510490
C	-2.342131	1.835698	-1.170887
C	0.745976	0.119139	0.539791
C	1.148323	-1.284093	-1.369290
C	-2.212008	3.076851	0.491602
C	3.025163	-0.404272	-0.120771
C	2.117777	0.228038	0.720999
C	2.508949	-1.162535	-1.172823
C	4.479294	-0.277074	0.088634
C	5.048640	0.949669	0.428965
C	5.320085	-1.381566	-0.045474
C	6.414127	1.067828	0.632593
C	6.686205	-1.264085	0.154578
C	7.239240	-0.038725	0.495830
H	-3.034820	-2.170215	-0.174836
H	-1.782402	-0.519374	1.116785
H	-4.932225	-1.241542	2.804408
H	-3.545376	-2.151901	2.224708
H	-3.412562	-0.413692	2.531085
H	-4.505707	1.254684	1.057260
H	-6.077297	0.496309	1.189116
H	-5.374122	0.766850	-0.399759
H	-6.016842	-1.753630	-0.662778
H	-6.415511	-1.904348	1.029529
H	-5.193694	-2.962373	0.336628
H	-4.291496	-1.419573	-1.922094
H	-2.435299	1.423332	-2.161328
H	0.093759	0.648478	1.220583
H	0.761766	-1.868428	-2.194067
H	-2.188079	3.964456	1.104149
H	2.481704	0.812005	1.556980
H	3.184513	-1.648030	-1.865875
H	4.418266	1.826455	0.510174
H	4.896482	-2.349293	-0.284085
H	6.836143	2.030596	0.889704
H	7.319709	-2.135593	0.052978
H	8.305604	0.053171	0.653984

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	1.402444
O1	H37	0.959092
O2	C8	1.394807
O2	C12	1.359624
N3	C8	1.446751
N3	C13	1.342697
N3	N4	1.339833
N4	C16	1.309968
N5	C16	1.348813
N5	C13	1.308434
C6	C7	1.549262
C6	C11	1.535623
C6	C9	1.530520
C6	C10	1.529794
C7	C8	1.530199
C7	H26	1.102700
C8	H27	1.093552
C9	H29	1.093421
C9	H30	1.091049
C9	H28	1.090867
C10	H32	1.091843
C10	H33	1.089806
C10	H31	1.088318
C11	H36	1.092930
C11	H34	1.092888
C11	H35	1.090602
C12	C15	1.392111
C12	C14	1.389205
C13	H38	1.076893
C14	C18	1.387996
C14	H39	1.081233
C15	C19	1.380101
C15	H40	1.082188
C16	H41	1.078716
C17	C20	1.474628
C17	C19	1.395798
C17	C18	1.389871
C18	H42	1.082739
C19	H43	1.082780
C20	C21	1.394589
C20	C22	1.394567
C21	C23	1.385634
C21	H44	1.082922
C22	C24	1.385679
C22	H45	1.082991
C23	C25	1.387074
C23	H46	1.082186
C24	C25	1.387014
C24	H47	1.082209
C25	H48	1.081938

Total SCF energy

	Value	Units
Total Energy	-1090.75613550	Eh
Nuclear Repulsion	2137.57636311	Eh
Electronic Energy	-3228.33249861	Eh
One Electron Energy	-5727.63305447	Eh
Two Electron Energy	2499.30055585	Eh
Potential Energy	-2176.77947704	Eh
Kinetic Energy	1086.02334154	Eh
Virial Ratio	2.00435791
Dispersion correction	-0.024428070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.75560	19.13816	-0.61744
y	-8.61246	7.27397	-1.33849
z	7.72886	-7.44083	0.28803
μ [Debye]			3.81757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7561355	Eh
Final Single Point Energy	-1090.78056357
Nuclear Repulsion	2137.57636311	Eh
Dispersion correction	-0.024428070	Eh

Report data

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