bitertanol_RR_CONF6_octanol

Title:	bitertanol_RR_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210592
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_CONF6_octanol
O	-4.569422	0.438542	-0.390204
O	-1.246049	-0.730768	-0.561330
N	-2.144001	1.402901	-0.749477
N	-2.273967	2.560924	-0.100918
N	-2.192335	2.901148	-2.310312
C	-3.931361	-1.484454	0.991245
C	-3.577138	-0.528649	-0.173728
C	-2.188219	0.146013	-0.029128
C	-5.192049	-2.257566	0.595307
C	-2.808046	-2.490541	1.250271
C	-4.207957	-0.709596	2.282942
C	0.079046	-0.556756	-0.302561
C	-2.109411	1.615480	-2.067232
C	0.915253	-1.565043	-0.772880
C	0.621319	0.531288	0.369921
C	-2.294414	3.432423	-1.076197
C	2.851531	-0.390814	0.083570
C	2.280579	-1.479520	-0.579640
C	1.995785	0.600804	0.553945
C	4.312246	-0.288020	0.269591
C	5.074526	-1.408321	0.605031
C	4.965074	0.935772	0.109985
C	6.447080	-1.306993	0.777835
C	6.337331	1.037007	0.282635
C	7.084472	-0.084041	0.617793
H	-3.537140	-1.117722	-1.096988
H	-1.973574	0.397726	1.015112
H	-5.486589	-2.942391	1.392857
H	-6.037312	-1.595805	0.403408
H	-5.026711	-2.855644	-0.303889
H	-2.528189	-3.038094	0.348723
H	-3.142235	-3.225147	1.985840
H	-1.906873	-2.029862	1.658961
H	-3.361016	-0.099086	2.604858
H	-4.416303	-1.406666	3.096428
H	-5.082169	-0.058473	2.209982
H	-4.728338	0.936795	0.418997
H	-2.013695	0.828588	-2.798845
H	0.491136	-2.410760	-1.299658
H	0.012567	1.337273	0.756475
H	-2.381477	4.491808	-0.891606
H	2.911496	-2.266149	-0.974247
H	2.397560	1.450502	1.091625
H	4.590575	-2.365994	0.753917
H	4.399863	1.814833	-0.174757
H	7.019145	-2.185894	1.046351
H	6.824530	1.993908	0.145461
H	8.155517	-0.005329	0.752224

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	1.402479
O1	H37	0.963492
O2	C8	1.392720
O2	C12	1.361293
N3	C8	1.449353
N3	C13	1.335240
N3	N4	1.333618
N4	C16	1.308089
N5	C16	1.347484
N5	C13	1.311071
C6	C7	1.547966
C6	C11	1.531467
C6	C9	1.530948
C6	C10	1.530079
C7	C8	1.550862
C7	H26	1.095909
C8	H27	1.095385
C9	H30	1.092514
C9	H28	1.091707
C9	H29	1.090515
C10	H32	1.091966
C10	H33	1.091497
C10	H31	1.091294
C11	H34	1.092548
C11	H36	1.092488
C11	H35	1.091363
C12	C14	1.391792
C12	C15	1.389292
C13	H38	1.078711
C14	C18	1.381583
C14	H39	1.082870
C15	C19	1.388472
C15	H40	1.081487
C16	H41	1.078865
C17	C20	1.476096
C17	C18	1.396823
C17	C19	1.391711
C18	H42	1.082846
C19	H43	1.082825
C20	C22	1.396182
C20	C21	1.395946
C21	C23	1.387095
C21	H44	1.083288
C22	C24	1.386775
C22	H45	1.083185
C23	C25	1.388342
C23	H46	1.082509
C24	C25	1.388272
C24	H47	1.082515
C25	H48	1.082314

Solvation input


CPCM Dielectric	-0.02905666Eh
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	-1090.78490881	Eh
Nuclear Repulsion	2135.14888632	Eh
Electronic Energy	-3225.93379514	Eh
One Electron Energy	-5722.79158326	Eh
Two Electron Energy	2496.85778812	Eh
Potential Energy	-2176.78991988	Eh
Kinetic Energy	1086.00501106	Eh
Virial Ratio	2.00440136
Dispersion correction	-0.024323144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.99220	14.16613	0.17393
y	-13.55445	12.21112	-1.34332
z	11.47136	-10.18856	1.28280
μ [Debye]			4.74190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78490881	Eh
Final Single Point Energy	-1090.80923196
CPCM Dielectric	-0.02905666	Eh
Nuclear Repulsion	2135.14888632	Eh
Dispersion correction	-0.024323144	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License