bitertanol_RS_CONF91_gas

Title:	bitertanol_RS_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210476
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_RS_CONF91_gas
O	3.359262	2.206726	0.994350
O	1.191344	0.743824	1.134757
N	1.951616	-0.932817	-0.287555
N	2.413324	-1.892284	0.519973
N	1.362091	-2.792351	-1.245798
C	4.534179	0.920459	-0.619486
C	3.458306	0.900927	0.490319
C	2.049468	0.460935	0.052456
C	4.146973	1.860122	-1.764732
C	5.836182	1.422935	0.018695
C	4.806951	-0.477898	-1.182363
C	-0.144873	0.581990	0.881962
C	1.311281	-1.490389	-1.328653
C	-0.786754	-0.566124	1.319589
C	-0.853036	1.561298	0.200471
C	2.043747	-2.987293	-0.095632
C	-2.871161	0.238094	0.385866
C	-2.139833	-0.728443	1.074528
C	-2.204973	1.385317	-0.043057
C	-4.310117	0.051783	0.118029
C	-5.208710	1.106707	0.270500
C	-4.802515	-1.185231	-0.295989
C	-6.559359	0.930657	0.015769
C	-6.153055	-1.362545	-0.549658
C	-7.036940	-0.304909	-0.395221
H	3.791149	0.196378	1.267419
H	1.734588	1.017263	-0.838800
H	3.283834	1.496739	-2.326934
H	3.922857	2.865250	-1.410141
H	4.970225	1.935994	-2.476831
H	6.144159	0.780319	0.846418
H	5.746788	2.438533	0.398189
H	6.639790	1.409859	-0.719462
H	4.000197	-0.854179	-1.810071
H	4.987367	-1.208971	-0.393582
H	5.699584	-0.445230	-1.809292
H	2.727503	2.206324	1.718260
H	0.835801	-0.911783	-2.105968
H	-0.226656	-1.320616	1.856656
H	-0.349951	2.460654	-0.133514
H	2.275000	-3.965563	0.295591
H	-2.639015	-1.616391	1.440710
H	-2.746388	2.143947	-0.593939
H	-4.851006	2.068423	0.616794
H	-4.117550	-2.010595	-0.445425
H	-7.242316	1.759527	0.147564
H	-6.514390	-2.328301	-0.877607
H	-8.091453	-0.442739	-0.593880

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	1.403199
O1	H37	0.960815
O2	C8	1.409886
O2	C12	1.369515
N3	C8	1.437959
N3	C13	1.343429
N3	N4	1.336358
N4	C16	1.309428
N5	C16	1.351125
N5	C13	1.305585
C6	C7	1.545817
C6	C10	1.534591
C6	C11	1.531874
C6	C9	1.531171
C7	C8	1.539526
C7	H26	1.100481
C8	H27	1.096808
C9	H28	1.092304
C9	H30	1.091139
C9	H29	1.089149
C10	H31	1.092214
C10	H33	1.091253
C10	H32	1.087863
C11	H36	1.091284
C11	H35	1.090501
C11	H34	1.089246
C12	C15	1.387433
C12	C14	1.386252
C13	H38	1.079391
C14	C18	1.384639
C14	H39	1.082316
C15	C19	1.384922
C15	H40	1.083274
C16	H41	1.078678
C17	C20	1.475481
C17	C19	1.394239
C17	C18	1.394019
C18	H42	1.082462
C19	H43	1.082645
C20	C22	1.394299
C20	C21	1.394124
C21	C23	1.385689
C21	H44	1.082945
C22	C24	1.385549
C22	H45	1.082928
C23	C25	1.386946
C23	H46	1.082047
C24	C25	1.386974
C24	H47	1.082034
C25	H48	1.081878

Total SCF energy

	Value	Units
Total Energy	-1090.75600604	Eh
Nuclear Repulsion	2155.65664663	Eh
Electronic Energy	-3246.41265267	Eh
One Electron Energy	-5763.53567310	Eh
Two Electron Energy	2517.12302044	Eh
Potential Energy	-2176.78735329	Eh
Kinetic Energy	1086.03134726	Eh
Virial Ratio	2.00435039
Dispersion correction	-0.025167169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.20330	-19.77247	-0.56917
y	6.95001	-6.46022	0.48979
z	-7.07698	6.86022	-0.21676
μ [Debye]			1.98656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75600604	Eh
Final Single Point Energy	-1090.7811732
Nuclear Repulsion	2155.65664663	Eh
Dispersion correction	-0.025167169	Eh

Report data

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