bitertanol_RS_CONF99_gas

Title:	bitertanol_RS_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438660
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_RS_CONF99_gas
O	3.273291	2.460430	0.456046
O	1.146425	1.026545	0.933389
N	1.992332	-0.957741	0.066232
N	2.487103	-1.628303	1.111194
N	1.469347	-3.033500	-0.311245
C	4.501962	0.860474	-0.791136
C	3.423486	1.075695	0.294632
C	2.036744	0.477888	-0.011853
C	5.798916	1.497848	-0.275429
C	4.781018	-0.624730	-1.036558
C	4.112889	1.527193	-2.112980
C	-0.180309	0.786761	0.697113
C	1.373121	-1.812987	-0.764640
C	-0.837752	-0.189306	1.429326
C	-0.865416	1.519594	-0.261945
C	2.158218	-2.866425	0.838566
C	-2.892212	0.296996	0.242858
C	-2.183887	-0.423898	1.202800
C	-2.209671	1.272158	-0.483307
C	-4.325438	0.040524	0.005085
C	-4.834630	-0.021393	-1.291291
C	-5.202985	-0.144087	1.072510
C	-6.181340	-0.259606	-1.514165
C	-6.549769	-0.382676	0.850761
C	-7.044462	-0.441036	-0.443732
H	3.781340	0.600522	1.220673
H	1.719785	0.738212	-1.028890
H	5.693567	2.567811	-0.107040
H	6.117095	1.038203	0.662946
H	6.601936	1.349074	-0.999558
H	4.968144	-1.165113	-0.107873
H	5.670343	-0.726825	-1.660796
H	3.972056	-1.131668	-1.562152
H	3.231214	1.070400	-2.568816
H	4.924158	1.419496	-2.834933
H	3.917073	2.591654	-1.991875
H	2.639992	2.619819	1.160799
H	0.877507	-1.499147	-1.670725
H	-0.292347	-0.764602	2.166357
H	-0.355878	2.299466	-0.814879
H	2.423920	-3.681412	1.493462
H	-2.683420	-1.204424	1.762423
H	-2.743751	1.869104	-1.211776
H	-4.165573	0.092726	-2.135209
H	-4.832276	-0.074652	2.087607
H	-6.555764	-0.312320	-2.528049
H	-7.216204	-0.514870	1.692944
H	-8.096064	-0.626655	-0.617374

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	1.402178
O1	H37	0.960807
O2	C12	1.368775
O2	C8	1.409672
N3	C8	1.438437
N3	N4	1.336562
N3	C13	1.343583
N4	C16	1.309747
N5	C16	1.350749
N5	C13	1.305557
C6	C9	1.534369
C6	C11	1.530740
C6	C7	1.545420
C6	C10	1.530992
C7	C8	1.540896
C7	H26	1.100637
C8	H27	1.096629
C9	H28	1.088244
C9	H29	1.092272
C9	H30	1.091484
C10	H32	1.091327
C10	H31	1.090635
C10	H33	1.089796
C11	H35	1.091317
C11	H36	1.089076
C11	H34	1.092610
C12	C15	1.387879
C12	C14	1.386028
C13	H38	1.079407
C14	C18	1.385073
C14	H39	1.082426
C15	H40	1.083312
C15	C19	1.384647
C16	H41	1.078745
C17	C20	1.475280
C17	C19	1.394317
C17	C18	1.393880
C18	H42	1.082558
C19	H43	1.082706
C20	C22	1.394118
C20	C21	1.394167
C21	H44	1.082986
C21	C23	1.385657
C22	H45	1.082898
C22	C24	1.385613
C23	C25	1.386984
C23	H46	1.082097
C24	H47	1.082074
C24	C25	1.387025
C25	H48	1.081884

Total SCF energy

	Value	Units
Total Energy	-1090.75591855	Eh
Nuclear Repulsion	2152.88945865	Eh
Electronic Energy	-3243.64537720	Eh
One Electron Energy	-5757.98969775	Eh
Two Electron Energy	2514.34432055	Eh
Potential Energy	-2176.78604982	Eh
Kinetic Energy	1086.03013127	Eh
Virial Ratio	2.00435143
Dispersion correction	-0.025076550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.98556	-19.57424	-0.58868
y	5.53097	-5.12401	0.40696
z	-8.74533	8.38506	-0.36026
μ [Debye]			2.03653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75591855	Eh
Final Single Point Energy	-1090.7809951
Nuclear Repulsion	2152.88945865	Eh
Dispersion correction	-0.025076550	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License