bitertanol_RR_CONF50_gas

Title:	bitertanol_RR_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210654
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF50_gas
O	-4.590700	0.549292	0.046904
O	-1.286818	-0.635376	-0.603934
N	-2.198374	1.484229	-0.806959
N	-2.169473	2.676909	-0.207732
N	-2.286114	2.922273	-2.432427
C	-3.830327	-1.468155	1.032780
C	-3.591580	-0.422217	-0.080512
C	-2.199233	0.249959	-0.041770
C	-2.763655	-2.566209	1.025986
C	-3.863202	-0.811620	2.415915
C	-5.189012	-2.125486	0.761994
C	0.045095	-0.491846	-0.356504
C	-2.266299	1.647401	-2.138931
C	0.620618	0.606512	0.268999
C	0.848418	-1.545628	-0.778774
C	-2.223611	3.509222	-1.218694
C	2.815923	-0.411914	0.057306
C	1.993677	0.630510	0.470019
C	2.213081	-1.500497	-0.574340
C	4.273851	-0.368365	0.275178
C	4.802796	0.080391	1.484758
C	5.157448	-0.775089	-0.723932
C	6.172673	0.122064	1.689184
C	6.527406	-0.736117	-0.519862
C	7.040880	-0.286961	0.687798
H	-3.659095	-0.947521	-1.048565
H	-1.936985	0.540799	0.980345
H	-2.648853	-3.022865	0.041740
H	-1.784033	-2.215689	1.349678
H	-3.060343	-3.356308	1.717888
H	-4.623241	-0.035257	2.484800
H	-2.903717	-0.369042	2.691157
H	-4.087716	-1.564229	3.173795
H	-6.004917	-1.405487	0.788135
H	-5.392408	-2.888866	1.514799
H	-5.204383	-2.618953	-0.212734
H	-4.636595	1.087263	-0.746502
H	-2.278874	0.828785	-2.841909
H	0.037486	1.461984	0.581932
H	0.392066	-2.403967	-1.254385
H	-2.213961	4.578277	-1.076667
H	2.431783	1.504876	0.934478
H	2.818683	-2.341888	-0.886597
H	4.133661	0.376614	2.283092
H	4.768840	-1.101032	-1.680780
H	6.562804	0.466973	2.637805
H	7.196292	-1.048858	-1.310952
H	8.110498	-0.255540	0.847347

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	1.399395
O1	H37	0.959694
O2	C8	1.390089
O2	C12	1.362283
N3	C8	1.452218
N3	C13	1.343647
N3	N4	1.335063
N4	C16	1.310618
N5	C16	1.349653
N5	C13	1.308370
C6	C7	1.546094
C6	C11	1.533439
C6	C10	1.531399
C6	C9	1.530868
C7	C8	1.546594
C7	H26	1.103462
C8	H27	1.094569
C9	H30	1.091333
C9	H28	1.091079
C9	H29	1.089633
C10	H32	1.091900
C10	H33	1.091425
C10	H31	1.088643
C11	H36	1.092630
C11	H35	1.091254
C11	H34	1.088477
C12	C15	1.390718
C12	C14	1.388838
C13	H38	1.079105
C14	C18	1.387903
C14	H39	1.081574
C15	C19	1.380629
C15	H40	1.082224
C16	H41	1.078491
C17	C20	1.474761
C17	C19	1.395496
C17	C18	1.390348
C18	H42	1.082670
C19	H43	1.082680
C20	C22	1.394413
C20	C21	1.394363
C21	C23	1.385673
C21	H44	1.082971
C22	C24	1.385622
C22	H45	1.082965
C23	C25	1.387032
C23	H46	1.082149
C24	C25	1.387025
C24	H47	1.082145
C25	H48	1.081908

Total SCF energy

	Value	Units
Total Energy	-1090.75567489	Eh
Nuclear Repulsion	2136.05771913	Eh
Electronic Energy	-3226.81339401	Eh
One Electron Energy	-5724.07992162	Eh
Two Electron Energy	2497.26652761	Eh
Potential Energy	-2176.77344010	Eh
Kinetic Energy	1086.01776521	Eh
Virial Ratio	2.00436264
Dispersion correction	-0.024319721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10562	13.33930	0.23368
y	-13.97062	13.09826	-0.87237
z	10.34334	-10.23681	0.10653
μ [Debye]			2.31147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75567489	Eh
Nuclear Repulsion	2136.05771913	Eh
Dispersion correction	-0.024319721	Eh

Report data

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