bitertanol_RS_CONF57_water

Title:	bitertanol_RS_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210393
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_CONF57_water
O	3.151751	2.251272	0.917162
O	1.092815	0.654141	0.914658
N	2.122918	-1.095834	-0.202471
N	2.404321	-1.918908	0.812416
N	2.038139	-3.084187	-1.071340
C	4.606098	0.927004	-0.423453
C	3.397893	0.917389	0.539402
C	2.083146	0.336239	-0.027751
C	4.979496	-0.480925	-0.896968
C	4.352049	1.811543	-1.645280
C	5.804947	1.482206	0.354882
C	-0.227609	0.509385	0.621251
C	1.904201	-1.805688	-1.312651
C	-0.739166	0.252177	-0.644322
C	-1.098242	0.654105	1.697903
C	2.344825	-3.092224	0.242118
C	-2.999016	0.275693	0.246010
C	-2.111817	0.135151	-0.816875
C	-2.462139	0.544799	1.507242
C	-4.455576	0.142355	0.049889
C	-4.975215	-0.829940	-0.806785
C	-5.347162	0.982722	0.719235
C	-6.344436	-0.959407	-0.986810
C	-6.716298	0.853906	0.538347
C	-7.221207	-0.118373	-0.314666
H	3.671657	0.310360	1.414027
H	1.864617	0.773628	-1.006703
H	5.031229	-1.196275	-0.074215
H	4.298493	-0.873225	-1.651648
H	5.966365	-0.454223	-1.362319
H	3.518244	1.455935	-2.255602
H	5.233156	1.811417	-2.290398
H	4.150007	2.847722	-1.373777
H	6.023097	0.874020	1.236323
H	5.651440	2.508752	0.684879
H	6.695341	1.471214	-0.276474
H	2.527974	2.254467	1.651398
H	1.666460	-1.356940	-2.264893
H	-0.109595	0.163412	-1.517772
H	-0.701068	0.848229	2.685979
H	2.523066	-3.998646	0.798536
H	-2.487676	-0.050117	-1.814999
H	-3.115433	0.646791	2.364451
H	-4.305932	-1.507416	-1.322466
H	-4.969707	1.758629	1.373676
H	-6.726644	-1.725820	-1.648219
H	-7.389912	1.520166	1.061206
H	-8.289313	-0.219581	-0.454488

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	1.408024
O1	H37	0.963437
O2	C8	1.403550
O2	C12	1.360353
N3	C8	1.443240
N3	N4	1.336650
N3	C13	1.335751
N4	C16	1.305929
N5	C16	1.348812
N5	C13	1.307949
C6	C7	1.544973
C6	C11	1.533393
C6	C9	1.531635
C6	C10	1.529644
C7	C8	1.545302
C7	H26	1.099272
C8	H27	1.094263
C9	H28	1.091478
C9	H30	1.091410
C9	H29	1.089590
C10	H31	1.092786
C10	H32	1.092029
C10	H33	1.090047
C11	H34	1.092894
C11	H36	1.091573
C11	H35	1.089155
C12	C15	1.392166
C12	C14	1.389072
C13	H38	1.079194
C14	C18	1.388395
C14	H39	1.080349
C15	C19	1.381490
C15	H40	1.082463
C16	H41	1.078412
C17	C20	1.475740
C17	C19	1.396911
C17	C18	1.391617
C18	H42	1.082518
C19	H43	1.082591
C20	C21	1.396164
C20	C22	1.396125
C21	C23	1.387061
C21	H44	1.082978
C22	C24	1.387028
C22	H45	1.082958
C23	C25	1.388468
C23	H46	1.082097
C24	C25	1.388485
C24	H47	1.082146
C25	H48	1.081963

Solvation input


CPCM Dielectric	-0.03605588Eh
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	-1090.77452698	Eh
Nuclear Repulsion	2134.61620162	Eh
Electronic Energy	-3225.39072860	Eh
One Electron Energy	-5721.87599738	Eh
Two Electron Energy	2496.48526878	Eh
Potential Energy	-2176.79005877	Eh
Kinetic Energy	1086.01553179	Eh
Virial Ratio	2.00438207
Dispersion correction	-0.024263867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.67857	-19.91897	-0.24039
y	7.41997	-6.71100	0.70898
z	-5.67264	5.11752	-0.55512
μ [Debye]			2.36891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77452698	Eh
Final Single Point Energy	-1090.79879085
CPCM Dielectric	-0.03605588	Eh
Nuclear Repulsion	2134.61620162	Eh
Dispersion correction	-0.024263867	Eh

Report data

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