bitertanol_RS_CONF67_water

Title:	bitertanol_RS_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210385
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_CONF67_water
O	3.938143	0.256414	1.350354
O	1.332314	0.424649	0.548977
N	2.195293	-1.632249	-0.142755
N	2.512236	-2.204758	1.025389
N	2.042849	-3.767310	-0.510787
C	3.924074	1.780766	-0.507173
C	3.645033	0.342432	-0.021446
C	2.233018	-0.189293	-0.318657
C	3.619443	1.885771	-2.002419
C	3.130838	2.849171	0.247208
C	5.420696	2.046353	-0.303761
C	-0.009041	0.353676	0.339768
C	1.924807	-2.577387	-1.044768
C	-0.621651	-0.271426	-0.738896
C	-0.792966	0.980632	1.305150
C	2.405354	-3.479099	0.753291
C	-2.808116	0.335260	0.128160
C	-2.007418	-0.278266	-0.830055
C	-2.169540	0.973040	1.194690
C	-4.280207	0.309722	0.028200
C	-4.947883	-0.841022	-0.395069
C	-5.039060	1.432649	0.363418
C	-6.332322	-0.869267	-0.476422
C	-6.423297	1.404811	0.280728
C	-7.076277	0.253148	-0.137956
H	4.312278	-0.307741	-0.608894
H	1.988420	-0.017369	-1.370556
H	4.123982	1.106300	-2.578279
H	2.551582	1.827541	-2.221831
H	3.963850	2.847456	-2.386131
H	3.476448	3.838822	-0.058649
H	3.268241	2.779752	1.326244
H	2.062206	2.806767	0.040089
H	5.700304	2.053532	0.749648
H	5.688003	3.020286	-0.717899
H	6.034079	1.296322	-0.809016
H	3.792311	-0.655051	1.640753
H	1.659720	-2.359093	-2.067353
H	-0.061102	-0.746159	-1.530779
H	-0.317370	1.466798	2.147249
H	2.594957	-4.233575	1.499975
H	-2.461233	-0.762433	-1.685363
H	-2.755015	1.453339	1.968321
H	-4.383413	-1.731519	-0.642514
H	-4.544673	2.344126	0.675789
H	-6.830807	-1.774396	-0.797785
H	-6.992372	2.288117	0.539401
H	-8.156244	0.230571	-0.199520

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	1.405400
O1	H37	0.967661
O2	C8	1.393191
O2	C12	1.359426
N3	C8	1.454127
N3	N4	1.338947
N3	C13	1.334195
N4	C16	1.307443
N5	C16	1.346242
N5	C13	1.309575
C6	C7	1.543567
C6	C11	1.533555
C6	C10	1.529642
C6	C9	1.529571
C7	C8	1.537808
C7	H26	1.101379
C8	H27	1.093562
C9	H28	1.092588
C9	H29	1.091723
C9	H30	1.091187
C10	H31	1.091972
C10	H32	1.089962
C10	H33	1.089344
C11	H36	1.092734
C11	H35	1.091563
C11	H34	1.089909
C12	C15	1.392686
C12	C14	1.389086
C13	H38	1.078705
C14	C18	1.388779
C14	H39	1.080123
C15	C19	1.381020
C15	H40	1.082442
C16	H41	1.078295
C17	C20	1.475702
C17	C19	1.397150
C17	C18	1.391297
C18	H42	1.082551
C19	H43	1.082577
C20	C22	1.396135
C20	C21	1.396123
C21	C23	1.387115
C21	H44	1.082978
C22	C24	1.386984
C22	H45	1.082952
C23	C25	1.388468
C23	H46	1.082137
C24	C25	1.388527
C24	H47	1.082122
C25	H48	1.081956

Solvation input


CPCM Dielectric	-0.03772002Eh
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	-1090.77554210	Eh
Nuclear Repulsion	2138.06756233	Eh
Electronic Energy	-3228.84310443	Eh
One Electron Energy	-5728.85911939	Eh
Two Electron Energy	2500.01601497	Eh
Potential Energy	-2176.79934222	Eh
Kinetic Energy	1086.02380013	Eh
Virial Ratio	2.00437536
Dispersion correction	-0.023821763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.97893	-14.24901	-0.27008
y	15.78953	-15.35946	0.43007
z	-6.79802	5.10005	-1.69797
μ [Debye]			4.50480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7755421	Eh
Final Single Point Energy	-1090.79936386
CPCM Dielectric	-0.03772002	Eh
Nuclear Repulsion	2138.06756233	Eh
Dispersion correction	-0.023821763	Eh

Report data

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