bitertanol_RR_CONF4_water

Title:	bitertanol_RR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438692
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_RR_CONF4_water
O	-3.589874	-1.303511	-1.376680
O	-1.043288	-1.067381	-0.458312
N	-2.106522	0.998170	-0.267261
N	-2.080284	2.039948	0.572366
N	-2.315540	2.742099	-1.543028
C	-4.604101	-0.657648	0.704100
C	-3.331509	-1.170186	-0.000485
C	-2.044299	-0.361161	0.227170
C	-4.312429	-0.405770	2.184281
C	-5.192615	0.608672	0.075735
C	-5.650879	-1.773905	0.601045
C	0.274440	-0.793654	-0.249555
C	-2.249285	1.433019	-1.523162
C	0.760700	0.129716	0.666649
C	1.164725	-1.527145	-1.028916
C	-2.215087	3.058250	-0.236427
C	3.041185	-0.412452	0.021354
C	2.132209	0.308490	0.791006
C	2.525700	-1.337453	-0.890514
C	4.496263	-0.204167	0.155136
C	5.071490	0.080064	1.395558
C	5.333880	-0.284228	-0.959623
C	6.438550	0.280911	1.516413
C	6.701223	-0.086547	-0.838456
C	7.260201	0.198210	0.400121
H	-3.109306	-2.149436	0.448503
H	-1.831550	-0.294235	1.296153
H	-3.849027	-1.272457	2.661797
H	-3.660507	0.454500	2.343686
H	-5.242180	-0.200792	2.717921
H	-6.159608	0.820316	0.536552
H	-5.365175	0.498514	-0.994906
H	-4.577898	1.493996	0.233535
H	-5.288548	-2.706098	1.039744
H	-5.931689	-1.978690	-0.432110
H	-6.558866	-1.491480	1.136173
H	-2.933384	-1.896220	-1.759314
H	-2.283377	0.785893	-2.383039
H	0.106667	0.729980	1.283309
H	0.785657	-2.255028	-1.734891
H	-2.232976	4.072306	0.130172
H	2.486942	1.050685	1.494683
H	3.195680	-1.936317	-1.494099
H	4.450262	0.126681	2.281315
H	4.913714	-0.483472	-1.937524
H	6.863363	0.495904	2.488223
H	7.329930	-0.147544	-1.717173
H	8.326732	0.354028	0.494410

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	1.406571
O1	H37	0.963687
O2	C8	1.403800
O2	C12	1.361952
N3	C8	1.447796
N3	C13	1.336698
N3	N4	1.338269
N4	C16	1.307386
N5	C16	1.348054
N5	C13	1.310906
C6	C9	1.529526
C6	C7	1.542279
C6	C11	1.533752
C6	C10	1.531260
C7	C8	1.537289
C7	H26	1.099952
C8	H27	1.092001
C9	H29	1.091090
C9	H30	1.091432
C9	H28	1.092662
C10	H33	1.089301
C10	H31	1.091889
C10	H32	1.090038
C11	H35	1.090046
C11	H36	1.091131
C11	H34	1.092119
C12	C15	1.392128
C12	C14	1.388701
C13	H38	1.076719
C14	H39	1.080900
C14	C18	1.388691
C15	C19	1.381083
C15	H40	1.082546
C16	H41	1.078436
C17	C19	1.397446
C17	C20	1.475985
C17	C18	1.392250
C18	H42	1.082520
C19	H43	1.082509
C20	C22	1.396674
C20	C21	1.396539
C21	C23	1.387011
C21	H44	1.082896
C22	H45	1.082833
C22	C24	1.386862
C23	H46	1.082175
C23	C25	1.388545
C24	H47	1.082191
C24	C25	1.388386
C25	H48	1.081970

Solvation input


CPCM Dielectric	-0.03240029Eh
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	-1090.77669055	Eh
Nuclear Repulsion	2138.96119148	Eh
Electronic Energy	-3229.73788203	Eh
One Electron Energy	-5730.66174021	Eh
Two Electron Energy	2500.92385818	Eh
Potential Energy	-2176.78006279	Eh
Kinetic Energy	1086.00337224	Eh
Virial Ratio	2.00439531
Dispersion correction	-0.024614098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.49047	19.81807	0.32760
y	-5.69506	4.07172	-1.62333
z	7.74562	-7.03123	0.71439
μ [Debye]			4.58432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77669055	Eh
Final Single Point Energy	-1090.80130465
CPCM Dielectric	-0.03240029	Eh
Nuclear Repulsion	2138.96119148	Eh
Dispersion correction	-0.024614098	Eh

Report data

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