bitertanol_RR_CONF46_water

Title:	bitertanol_RR_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210546
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_water
O	-3.798170	-1.072824	-1.284225
O	-1.080170	-1.048118	-0.505235
N	-2.168128	1.007138	-0.501022
N	-2.100681	2.138883	0.211897
N	-2.258673	2.599697	-1.975522
C	-4.465410	-0.774378	1.070157
C	-3.359002	-1.130141	0.051616
C	-2.077398	-0.294621	0.135438
C	-4.962757	0.664511	0.954333
C	-5.641782	-1.723371	0.815478
C	-3.947682	-1.030986	2.486327
C	0.235147	-0.759174	-0.300670
C	-2.254308	1.300551	-1.802416
C	1.138552	-1.588401	-0.960374
C	0.711395	0.265365	0.507874
C	-2.168188	3.060012	-0.711695
C	3.001914	-0.377310	0.005133
C	2.497946	-1.398092	-0.805380
C	2.081019	0.442793	0.650982
C	4.454881	-0.171089	0.164544
C	4.987205	0.272445	1.377221
C	5.333202	-0.408111	-0.895099
C	6.350883	0.478244	1.523416
C	6.697495	-0.206608	-0.747736
C	7.213011	0.239929	0.461577
H	-3.037677	-2.150173	0.306023
H	-1.826411	-0.106303	1.181219
H	-5.848561	0.798797	1.578267
H	-4.222587	1.388190	1.292834
H	-5.244010	0.920111	-0.068463
H	-6.145219	-1.520494	-0.131377
H	-6.391770	-1.608672	1.599537
H	-5.328806	-2.770629	0.816864
H	-3.141719	-0.353547	2.773893
H	-3.580640	-2.053220	2.602450
H	-4.749788	-0.887907	3.211710
H	-4.368793	-1.829021	-1.449856
H	-2.291202	0.563139	-2.585637
H	0.771276	-2.393455	-1.583684
H	0.054430	0.947833	1.027778
H	-2.144534	4.109473	-0.464530
H	3.174088	-2.074167	-1.312728
H	2.423876	1.262623	1.269194
H	4.334744	0.443252	2.224203
H	4.948965	-0.733150	-1.853784
H	6.741079	0.818915	2.473573
H	7.358114	-0.390073	-1.584944
H	8.277005	0.399673	0.575821

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	1.407347
O1	H37	0.961706
O2	C8	1.404522
O2	C12	1.362129
N3	C8	1.451857
N3	N4	1.339272
N3	C13	1.336841
N4	C16	1.306162
N5	C16	1.348086
N5	C13	1.310635
C6	C7	1.545358
C6	C10	1.532743
C6	C11	1.529519
C6	C9	1.526817
C7	C8	1.532197
C7	H26	1.099290
C8	H27	1.091841
C9	H28	1.091776
C9	H30	1.091122
C9	H29	1.089103
C10	H33	1.093026
C10	H31	1.091395
C10	H32	1.091048
C11	H35	1.092322
C11	H34	1.091418
C11	H36	1.090883
C12	C14	1.392468
C12	C15	1.389329
C13	H38	1.076370
C14	C18	1.381373
C14	H39	1.082367
C15	C19	1.388463
C15	H40	1.080586
C16	H41	1.078433
C17	C20	1.476161
C17	C18	1.397466
C17	C19	1.392026
C18	H42	1.082427
C19	H43	1.082524
C20	C21	1.396666
C20	C22	1.396592
C21	C23	1.386847
C21	H44	1.082709
C22	C24	1.386944
C22	H45	1.082758
C23	C25	1.388366
C23	H46	1.082177
C24	C25	1.388377
C24	H47	1.082125
C25	H48	1.081967

Solvation input


CPCM Dielectric	-0.03442634Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77372114	Eh
Nuclear Repulsion	2134.24470512	Eh
Electronic Energy	-3225.01842625	Eh
One Electron Energy	-5721.75146973	Eh
Two Electron Energy	2496.73304347	Eh
Potential Energy	-2176.79303364	Eh
Kinetic Energy	1086.01931250	Eh
Virial Ratio	2.00437783
Dispersion correction	-0.024041559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.10840	18.51312	-0.59528
y	-6.87318	5.04322	-1.82996
z	11.15872	-10.08527	1.07345
μ [Debye]			5.60084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77372114	Eh
Final Single Point Energy	-1090.7977627
CPCM Dielectric	-0.03442634	Eh
Nuclear Repulsion	2134.24470512	Eh
Dispersion correction	-0.024041559	Eh

Report data

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