bitertanol_RR_CONF46_octanol

Title:	bitertanol_RR_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210607
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_CONF46_octanol
O	-3.754501	-1.121998	-1.278941
O	-1.069887	-1.045877	-0.502859
N	-2.169715	1.006531	-0.453759
N	-2.072136	2.112371	0.293333
N	-2.313578	2.646750	-1.864257
C	-4.475990	-0.767040	1.047359
C	-3.343712	-1.147109	0.064286
C	-2.064601	-0.308160	0.152982
C	-5.012246	0.648861	0.842771
C	-5.621725	-1.760839	0.822828
C	-3.978992	-0.927805	2.485213
C	0.243513	-0.760684	-0.300154
C	-2.307995	1.342205	-1.743003
C	1.143983	-1.596074	-0.956914
C	0.724497	0.269542	0.499043
C	-2.171593	3.068872	-0.591254
C	3.012217	-0.380922	-0.006841
C	2.504100	-1.406348	-0.808744
C	2.094821	0.445098	0.636113
C	4.465778	-0.177631	0.150060
C	5.002747	0.241812	1.369114
C	5.340079	-0.394903	-0.916892
C	6.367107	0.442011	1.515082
C	6.705165	-0.199321	-0.769833
C	7.225349	0.221667	0.446405
H	-3.023525	-2.158989	0.352621
H	-1.809079	-0.136209	1.201012
H	-5.912972	0.793405	1.443178
H	-4.300780	1.413763	1.152587
H	-5.284055	0.838170	-0.197013
H	-6.100994	-1.632353	-0.149652
H	-6.399067	-1.615949	1.575176
H	-5.286583	-2.798754	0.900802
H	-3.222899	-0.189175	2.756879
H	-3.554316	-1.919183	2.661381
H	-4.804533	-0.799837	3.187601
H	-4.253747	-1.921318	-1.469352
H	-2.386048	0.626854	-2.544029
H	0.771962	-2.404716	-1.573577
H	0.069928	0.960129	1.012211
H	-2.133683	4.109885	-0.310649
H	3.178530	-2.087224	-1.312804
H	2.442501	1.269539	1.245936
H	4.352660	0.395383	2.221648
H	4.951301	-0.699346	-1.880803
H	6.761106	0.763338	2.470800
H	7.363160	-0.367332	-1.612819
H	8.290429	0.376546	0.560386

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	1.404862
O1	H37	0.961465
O2	C8	1.401360
O2	C12	1.359207
N3	C8	1.451756
N3	C13	1.339384
N3	N4	1.338114
N4	C16	1.306629
N5	C16	1.348660
N5	C13	1.310180
C6	C7	1.546913
C6	C10	1.533219
C6	C11	1.529796
C6	C9	1.527810
C7	C8	1.532262
C7	H26	1.099799
C8	H27	1.092349
C9	H28	1.092103
C9	H30	1.091269
C9	H29	1.089608
C10	H33	1.093466
C10	H31	1.091753
C10	H32	1.091458
C11	H35	1.092802
C11	H36	1.091441
C11	H34	1.091354
C12	C14	1.392859
C12	C15	1.389758
C13	H38	1.076783
C14	C18	1.381256
C14	H39	1.082855
C15	C19	1.388307
C15	H40	1.081070
C16	H41	1.078835
C17	C20	1.476071
C17	C18	1.397401
C17	C19	1.391874
C18	H42	1.082832
C19	H43	1.082806
C20	C21	1.396553
C20	C22	1.396423
C21	C23	1.386674
C21	H44	1.083056
C22	C24	1.386845
C22	H45	1.083032
C23	C25	1.388237
C23	H46	1.082536
C24	C25	1.388185
C24	H47	1.082502
C25	H48	1.082301

Solvation input


CPCM Dielectric	-0.02940678Eh
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	-1090.78523413	Eh
Nuclear Repulsion	2134.63740710	Eh
Electronic Energy	-3225.42264124	Eh
One Electron Energy	-5722.45509242	Eh
Two Electron Energy	2497.03245119	Eh
Potential Energy	-2176.78916958	Eh
Kinetic Energy	1086.00393545	Eh
Virial Ratio	2.00440265
Dispersion correction	-0.024148481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.20421	18.63105	-0.57317
y	-6.80617	5.01454	-1.79162
z	10.78938	-9.85094	0.93844
μ [Debye]			5.34329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78523413	Eh
Final Single Point Energy	-1090.80938262
CPCM Dielectric	-0.02940678	Eh
Nuclear Repulsion	2134.6374071	Eh
Dispersion correction	-0.024148481	Eh

Report data

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