bitertanol_RR_CONF65_water

Title:	bitertanol_RR_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210528
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_CONF65_water
O	-3.568367	-1.263998	-1.483590
O	-1.046529	-1.112484	-0.480339
N	-2.068570	0.961562	-0.162415
N	-2.371699	1.336216	-1.411818
N	-2.040523	3.132382	-0.114259
C	-4.616308	-0.681321	0.673952
C	-3.362529	-1.169008	-0.094927
C	-2.050707	-0.432838	0.223105
C	-4.310800	-0.587802	2.169747
C	-5.169513	0.658157	0.180820
C	-5.701162	-1.744114	0.466468
C	0.268688	-0.834509	-0.259671
C	-1.877180	2.044682	0.595916
C	0.762477	-0.109471	0.816846
C	1.152508	-1.357881	-1.199102
C	-2.343689	2.640770	-1.332296
C	3.032408	-0.421007	0.007260
C	2.131344	0.090624	0.937088
C	2.511712	-1.156701	-1.060613
C	4.485609	-0.198154	0.139744
C	5.096149	-0.155449	1.395032
C	5.286120	-0.026346	-0.991937
C	6.462530	0.051705	1.514383
C	6.652739	0.177086	-0.872945
C	7.247614	0.217201	0.381057
H	-3.178279	-2.192294	0.252901
H	-1.875106	-0.458892	1.300997
H	-5.233199	-0.433126	2.732129
H	-3.848838	-1.502042	2.550190
H	-3.652208	0.247582	2.416772
H	-5.376526	0.652972	-0.890407
H	-4.520998	1.506309	0.399438
H	-6.117809	0.862455	0.681569
H	-5.988114	-1.832177	-0.581181
H	-6.597990	-1.485223	1.031142
H	-5.372804	-2.728409	0.806766
H	-3.542064	-0.375794	-1.865326
H	-1.632143	2.001037	1.645904
H	0.120005	0.302027	1.582343
H	0.768084	-1.933796	-2.031347
H	-2.547546	3.264991	-2.187617
H	2.489672	0.677791	1.772868
H	3.177208	-1.595589	-1.792805
H	4.503698	-0.304079	2.289274
H	4.836939	-0.033044	-1.977322
H	6.916162	0.074762	2.496602
H	7.252785	0.311557	-1.763437
H	8.313950	0.375432	0.474055

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	1.407046
O1	H37	0.967120
O2	C8	1.401829
O2	C12	1.362263
N3	C8	1.446823
N3	N4	1.339127
N3	C13	1.335981
N4	C16	1.307276
N5	C16	1.348038
N5	C13	1.309244
C6	C7	1.549508
C6	C11	1.532804
C6	C10	1.530822
C6	C9	1.529537
C7	C8	1.537520
C7	H26	1.096379
C8	H27	1.092413
C9	H29	1.092694
C9	H30	1.092077
C9	H28	1.091338
C10	H33	1.091674
C10	H31	1.091058
C10	H32	1.089829
C11	H36	1.091997
C11	H35	1.090955
C11	H34	1.089800
C12	C15	1.391972
C12	C14	1.388667
C13	H38	1.079084
C14	C18	1.388630
C14	H39	1.080781
C15	C19	1.380974
C15	H40	1.082632
C16	H41	1.078324
C17	C20	1.476147
C17	C19	1.397399
C17	C18	1.392215
C18	H42	1.082447
C19	H43	1.082411
C20	C22	1.396796
C20	C21	1.396542
C21	C23	1.387139
C21	H44	1.082939
C22	C24	1.386792
C22	H45	1.082955
C23	C25	1.388587
C23	H46	1.082159
C24	C25	1.388527
C24	H47	1.082180
C25	H48	1.082016

Solvation input


CPCM Dielectric	-0.03912549Eh
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	-1090.77609131	Eh
Nuclear Repulsion	2141.68209593	Eh
Electronic Energy	-3232.45818725	Eh
One Electron Energy	-5736.05338537	Eh
Two Electron Energy	2503.59519813	Eh
Potential Energy	-2176.78446140	Eh
Kinetic Energy	1086.00837008	Eh
Virial Ratio	2.00439013
Dispersion correction	-0.024632952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.04425	20.07159	0.02734
y	-4.15444	4.13488	-0.01956
z	8.81298	-7.00386	1.80912
μ [Debye]			4.59921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77609131	Eh
Final Single Point Energy	-1090.80072427
CPCM Dielectric	-0.03912549	Eh
Nuclear Repulsion	2141.68209593	Eh
Dispersion correction	-0.024632952	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License