bitertanol_RR_CONF48_gas

Title:	bitertanol_RR_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210657
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_CONF48_gas
O	-4.603393	0.473020	0.007026
O	-1.274676	-0.659803	-0.602301
N	-2.203536	1.455655	-0.766135
N	-2.210147	2.631296	-0.133691
N	-2.265782	2.937072	-2.353282
C	-3.843455	-1.559549	0.961532
C	-3.591068	-0.484540	-0.120559
C	-2.207134	0.200955	-0.035045
C	-5.186900	-2.226475	0.642388
C	-2.762435	-2.643407	0.954584
C	-3.918568	-0.936544	2.358365
C	0.053358	-0.493550	-0.348312
C	-2.235995	1.654862	-2.094524
C	0.881869	-1.508834	-0.814070
C	0.603249	0.591569	0.321535
C	-2.247555	3.490660	-1.122519
C	2.823190	-0.362476	0.065619
C	2.245363	-1.438520	-0.609588
C	1.975648	0.640584	0.522512
C	4.280338	-0.290805	0.281823
C	5.005277	-1.424923	0.646446
C	4.968080	0.912266	0.126155
C	6.374558	-1.359108	0.848006
C	6.336752	0.980170	0.331219
C	7.046226	-0.155640	0.692204
H	-3.631003	-0.987209	-1.101993
H	-1.969084	0.466361	0.999784
H	-5.398638	-3.009280	1.372444
H	-6.011800	-1.516850	0.665692
H	-5.173131	-2.697171	-0.343426
H	-3.065953	-3.454448	1.618702
H	-1.796248	-2.288326	1.311981
H	-2.616167	-3.073169	-0.037467
H	-4.691855	-0.173454	2.427203
H	-2.972991	-0.486408	2.667116
H	-4.149499	-1.710319	3.092611
H	-4.638609	1.028032	-0.775167
H	-2.216152	0.856123	-2.819789
H	0.448337	-2.347788	-1.342688
H	-0.001315	1.410682	0.686674
H	-2.258266	4.555369	-0.950875
H	2.875266	-2.226354	-1.002781
H	2.386465	1.481331	1.067032
H	4.488134	-2.364207	0.798655
H	4.430397	1.799341	-0.184593
H	6.917113	-2.249659	1.137112
H	6.852302	1.922267	0.198257
H	8.115220	-0.103413	0.850433

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	1.399286
O1	H37	0.959742
O2	C8	1.390022
O2	C12	1.362287
N3	C8	1.452163
N3	C13	1.343635
N3	N4	1.334976
N4	C16	1.310605
N5	C16	1.349655
N5	C13	1.308398
C6	C7	1.546048
C6	C9	1.533456
C6	C11	1.531313
C6	C10	1.530817
C7	C8	1.546767
C7	H26	1.103396
C8	H27	1.094522
C9	H30	1.092508
C9	H28	1.091145
C9	H29	1.088380
C10	H31	1.091313
C10	H33	1.090988
C10	H32	1.089648
C11	H35	1.091818
C11	H36	1.091409
C11	H34	1.088585
C12	C14	1.390742
C12	C15	1.388725
C13	H38	1.079068
C14	C18	1.380534
C14	H39	1.082234
C15	C19	1.387902
C15	H40	1.081559
C16	H41	1.078509
C17	C20	1.474843
C17	C18	1.395586
C17	C19	1.390399
C18	H42	1.082618
C19	H43	1.082649
C20	C21	1.394529
C20	C22	1.394490
C21	C23	1.385600
C21	H44	1.082986
C22	C24	1.385614
C22	H45	1.082852
C23	C25	1.386992
C23	H46	1.082141
C24	C25	1.386985
C24	H47	1.082136
C25	H48	1.081902

Total SCF energy

	Value	Units
Total Energy	-1090.75561899	Eh
Nuclear Repulsion	2136.32088436	Eh
Electronic Energy	-3227.07650335	Eh
One Electron Energy	-5724.60139953	Eh
Two Electron Energy	2497.52489618	Eh
Potential Energy	-2176.77385364	Eh
Kinetic Energy	1086.01823465	Eh
Virial Ratio	2.00436216
Dispersion correction	-0.024295744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.17704	13.41854	0.24150
y	-14.39205	13.52543	-0.86662
z	9.75510	-9.67646	0.07864
μ [Debye]			2.29542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75561899	Eh
Final Single Point Energy	-1090.77991474
Nuclear Repulsion	2136.32088436	Eh
Dispersion correction	-0.024295744	Eh

Report data

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