bitertanol_RR_CONF89_water

Title:	bitertanol_RR_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210514
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_CONF89_water
O	-4.401453	0.836913	0.574802
O	-1.336444	-0.642405	-0.406132
N	-2.146436	1.506559	-0.749221
N	-2.241369	1.447378	-2.079261
N	-2.110872	3.579648	-1.387986
C	-3.870218	-1.548770	0.866864
C	-3.651833	-0.242708	0.059225
C	-2.223357	0.313853	0.073085
C	-3.387979	-2.768633	0.077080
C	-3.182459	-1.500153	2.229895
C	-5.380615	-1.715230	1.079383
C	0.001356	-0.500418	-0.201088
C	-2.082072	2.777161	-0.353649
C	0.798939	-1.509437	-0.733195
C	0.594521	0.546818	0.492450
C	-2.210197	2.710335	-2.412413
C	2.792189	-0.414844	0.104007
C	2.170943	-1.463565	-0.579300
C	1.974910	0.577994	0.636348
C	4.260585	-0.353724	0.242299
C	4.853785	0.171861	1.392208
C	5.093343	-0.809754	-0.781940
C	6.233714	0.243335	1.511659
C	6.473242	-0.741610	-0.661163
C	7.050300	-0.213228	0.485714
H	-3.933978	-0.443390	-0.983655
H	-1.978558	0.629193	1.093598
H	-2.306541	-2.816299	-0.024208
H	-3.704704	-3.683085	0.582111
H	-3.819869	-2.787574	-0.926071
H	-2.093692	-1.503515	2.149623
H	-3.455573	-2.376570	2.820956
H	-3.476801	-0.619541	2.804171
H	-5.796042	-0.966655	1.754376
H	-5.587074	-2.690414	1.522274
H	-5.931661	-1.670018	0.136089
H	-5.317186	0.732711	0.299126
H	-2.012443	3.070046	0.682085
H	0.339937	-2.334806	-1.262038
H	0.024237	1.356372	0.924009
H	-2.255646	3.020957	-3.444216
H	2.763475	-2.271300	-0.988936
H	2.411511	1.419479	1.158679
H	4.234742	0.514124	2.212047
H	4.662678	-1.202291	-1.694619
H	6.671669	0.650769	2.413451
H	7.098620	-1.094118	-1.470858
H	8.126798	-0.157440	0.578984

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	1.411854
O1	H37	0.961989
O2	C8	1.389494
O2	C12	1.360850
N3	C8	1.450742
N3	N4	1.334736
N3	C13	1.332310
N4	C16	1.306531
N5	C16	1.347227
N5	C13	1.309453
C6	C7	1.551055
C6	C11	1.534331
C6	C9	1.531136
C6	C10	1.527491
C7	C8	1.533133
C7	H26	1.098853
C8	H27	1.095816
C9	H30	1.092337
C9	H29	1.091601
C9	H28	1.087216
C10	H32	1.091811
C10	H33	1.091745
C10	H31	1.091727
C11	H36	1.093389
C11	H35	1.090762
C11	H34	1.090211
C12	C14	1.391904
C12	C15	1.389080
C13	H38	1.078599
C14	C18	1.381370
C14	H39	1.082401
C15	C19	1.388219
C15	H40	1.080206
C16	H41	1.078503
C17	C20	1.476160
C17	C18	1.397380
C17	C19	1.391783
C18	H42	1.082281
C19	H43	1.082380
C20	C22	1.396608
C20	C21	1.396573
C21	C23	1.386932
C21	H44	1.082818
C22	C24	1.386850
C22	H45	1.082839
C23	C25	1.388462
C23	H46	1.082144
C24	C25	1.388348
C24	H47	1.082112
C25	H48	1.081970

Solvation input


CPCM Dielectric	-0.03733782Eh
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	-1090.77464671	Eh
Nuclear Repulsion	2138.37525085	Eh
Electronic Energy	-3229.14989756	Eh
One Electron Energy	-5729.86253103	Eh
Two Electron Energy	2500.71263347	Eh
Potential Energy	-2176.81419245	Eh
Kinetic Energy	1086.03954573	Eh
Virial Ratio	2.00435997
Dispersion correction	-0.024017472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.35495	13.81672	-0.53822
y	-14.36660	13.24402	-1.12259
z	9.90619	-8.67602	1.23017
μ [Debye]			4.44867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77464671	Eh
Final Single Point Energy	-1090.79866418
CPCM Dielectric	-0.03733782	Eh
Nuclear Repulsion	2138.37525085	Eh
Dispersion correction	-0.024017472	Eh

Report data

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