bitertanol_RR_CONF53_octanol

Title:	bitertanol_RR_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210599
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_CONF53_octanol
O	-4.586465	0.514641	-0.149339
O	-1.273923	-0.750212	-0.482966
N	-2.142409	1.369766	-0.837887
N	-2.117836	2.583135	-0.285366
N	-2.088076	2.736732	-2.517382
C	-3.940960	-1.451825	1.039411
C	-3.607207	-0.490610	-0.124146
C	-2.212653	0.170140	-0.021813
C	-5.264791	-2.144528	0.700431
C	-2.871282	-2.532801	1.209846
C	-4.099333	-0.694739	2.360193
C	0.051252	-0.563340	-0.240397
C	-2.126978	1.473210	-2.171408
C	0.891211	-1.567861	-0.712669
C	0.593001	0.530223	0.423825
C	-2.080895	3.371415	-1.327973
C	2.827558	-0.380254	0.128137
C	2.257011	-1.472914	-0.529818
C	1.968061	0.607345	0.600696
C	4.289362	-0.268142	0.300434
C	4.837028	0.272635	1.465516
C	5.160326	-0.690094	-0.706165
C	6.210395	0.393175	1.616243
C	6.533724	-0.572277	-0.554412
C	7.065307	-0.027939	0.606703
H	-3.615857	-1.073790	-1.056696
H	-2.012185	0.499952	1.002085
H	-6.088626	-1.437564	0.602518
H	-5.193030	-2.707382	-0.233819
H	-5.532864	-2.853989	1.486115
H	-1.923731	-2.145044	1.585097
H	-2.672660	-3.068812	0.279852
H	-3.217800	-3.268588	1.938721
H	-3.186985	-0.174113	2.660899
H	-4.335595	-1.397149	3.162504
H	-4.905625	0.038009	2.325432
H	-4.724102	0.812712	-1.052748
H	-2.135162	0.625156	-2.838538
H	0.468135	-2.426913	-1.218188
H	-0.015324	1.342887	0.796567
H	-2.050014	4.445103	-1.229231
H	2.885143	-2.277130	-0.891894
H	2.369175	1.481557	1.097942
H	4.186737	0.587321	2.272519
H	4.763466	-1.093155	-1.629873
H	6.613742	0.811404	2.529628
H	7.189695	-0.898142	-1.351458
H	8.137085	0.066581	0.724157

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	1.403606
O1	H37	0.961217
O2	C8	1.393170
O2	C12	1.360092
N3	C8	1.452589
N3	C13	1.337616
N3	N4	1.333472
N4	C16	1.307585
N5	C16	1.348172
N5	C13	1.310610
C6	C7	1.545701
C6	C9	1.532081
C6	C11	1.530597
C6	C10	1.530284
C7	C8	1.546559
C7	H26	1.099920
C8	H27	1.094226
C9	H29	1.093059
C9	H30	1.092015
C9	H28	1.089995
C10	H33	1.092115
C10	H32	1.091626
C10	H31	1.090423
C11	H34	1.092636
C11	H35	1.092201
C11	H36	1.090062
C12	C14	1.391989
C12	C15	1.389447
C13	H38	1.079039
C14	C18	1.381253
C14	H39	1.082826
C15	C19	1.388532
C15	H40	1.081397
C16	H41	1.078661
C17	C20	1.476186
C17	C18	1.397260
C17	C19	1.391905
C18	H42	1.082780
C19	H43	1.082771
C20	C22	1.396375
C20	C21	1.396350
C21	C23	1.386862
C21	H44	1.083125
C22	C24	1.386770
C22	H45	1.083140
C23	C25	1.388302
C23	H46	1.082532
C24	C25	1.388190
C24	H47	1.082482
C25	H48	1.082330

Solvation input


CPCM Dielectric	-0.03023007Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78481609	Eh
Nuclear Repulsion	2136.07220702	Eh
Electronic Energy	-3226.85702311	Eh
One Electron Energy	-5724.71797369	Eh
Two Electron Energy	2497.86095057	Eh
Potential Energy	-2176.78914310	Eh
Kinetic Energy	1086.00432701	Eh
Virial Ratio	2.00440191
Dispersion correction	-0.024243640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.20019	14.24987	0.04968
y	-13.40863	12.05600	-1.35263
z	10.33558	-10.33340	0.00217
μ [Debye]			3.44045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78481609	Eh
Final Single Point Energy	-1090.80905973
CPCM Dielectric	-0.03023007	Eh
Nuclear Repulsion	2136.07220702	Eh
Dispersion correction	-0.024243640	Eh

Report data

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