bitertanol_RS_CONF11_octanol

Title:	bitertanol_RS_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438658
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF11_octanol
O	3.037154	2.268563	0.839676
O	1.087664	0.539950	0.947492
N	2.212505	-1.184177	-0.125817
N	2.030930	-1.812886	-1.291189
N	2.480188	-3.286192	0.331474
C	4.542337	0.997696	-0.489550
C	3.360000	0.944656	0.505445
C	2.073903	0.251828	-0.006541
C	5.048667	-0.400571	-0.853970
C	4.168938	1.746364	-1.770745
C	5.692204	1.738860	0.205503
C	-0.234824	0.425410	0.646212
C	2.475665	-2.077856	0.835778
C	-0.738496	-0.101677	-0.535900
C	-1.111428	0.878048	1.628368
C	2.204945	-3.068827	-0.971095
C	-3.007719	0.271483	0.251312
C	-2.113055	-0.171927	-0.718286
C	-2.476498	0.802238	1.428916
C	-4.465817	0.176640	0.042377
C	-5.027314	-0.954093	-0.553838
C	-5.316387	1.212200	0.433646
C	-6.396196	-1.045092	-0.756411
C	-6.685569	1.121356	0.230558
C	-7.231496	-0.007018	-0.366262
H	3.701098	0.389703	1.394682
H	1.797766	0.625049	-0.996594
H	5.237920	-1.014930	0.029088
H	4.371674	-0.943835	-1.511849
H	5.995212	-0.314121	-1.391166
H	5.041651	1.827489	-2.421083
H	3.818200	2.759154	-1.570273
H	3.397739	1.231731	-2.347228
H	6.575689	1.740935	-0.435557
H	5.973802	1.252772	1.143216
H	5.447368	2.777115	0.427551
H	2.386340	2.260340	1.549995
H	2.648020	-1.813490	1.867251
H	-0.097120	-0.467840	-1.325595
H	-0.718118	1.283873	2.552156
H	2.128760	-3.858802	-1.701721
H	-2.485004	-0.572007	-1.653198
H	-3.136309	1.144822	2.216184
H	-4.391872	-1.782112	-0.843555
H	-4.905045	2.108639	0.881513
H	-6.811270	-1.934316	-1.213390
H	-7.327016	1.939469	0.532595
H	-8.299699	-0.077258	-0.525726

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	1.403093
O1	H37	0.963421
O2	C8	1.402092
O2	C12	1.361199
N3	C8	1.447601
N3	C13	1.338873
N3	N4	1.336539
N4	C16	1.307719
N5	C13	1.309358
N5	C16	1.348960
C6	C7	1.546205
C6	C10	1.530161
C6	C11	1.534476
C6	C9	1.531118
C7	C8	1.547962
C7	H26	1.102299
C8	H27	1.093504
C9	H29	1.089156
C9	H30	1.091788
C9	H28	1.092266
C10	H31	1.091398
C10	H32	1.090390
C10	H33	1.091754
C11	H34	1.091562
C11	H36	1.089598
C11	H35	1.093108
C12	C15	1.392101
C12	C14	1.388847
C13	H38	1.078671
C14	C18	1.388385
C14	H39	1.081229
C15	H40	1.082945
C15	C19	1.381646
C16	H41	1.078740
C17	C19	1.396656
C17	C18	1.391818
C17	C20	1.476042
C18	H42	1.082807
C19	H43	1.082823
C20	C21	1.396176
C20	C22	1.396046
C21	H44	1.083207
C21	C23	1.386778
C22	H45	1.083231
C22	C24	1.387140
C23	H46	1.082514
C23	C25	1.388359
C24	H47	1.082585
C24	C25	1.388329
C25	H48	1.082322

Solvation input


CPCM Dielectric	-0.02763641Eh
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	-1090.78528157	Eh
Nuclear Repulsion	2131.25298193	Eh
Electronic Energy	-3222.03826350	Eh
One Electron Energy	-5714.97048577	Eh
Two Electron Energy	2492.93222227	Eh
Potential Energy	-2176.76993529	Eh
Kinetic Energy	1085.98465372	Eh
Virial Ratio	2.00442053
Dispersion correction	-0.024256450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33980	-19.41623	-0.07643
y	8.13856	-7.50526	0.63330
z	-4.87785	5.34619	0.46834
μ [Debye]			2.01147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78528157	Eh
Final Single Point Energy	-1090.80953802
CPCM Dielectric	-0.02763641	Eh
Nuclear Repulsion	2131.25298193	Eh
Dispersion correction	-0.024256450	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License