benomyl_CONF2_octanol

Title:	benomyl_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397179
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF2_octanol
O	-0.305056	-2.520258	-0.787165
O	2.460254	2.979833	-0.179718
O	0.372542	3.630570	0.288936
N	-0.668876	-0.324436	-0.343058
N	1.472455	-1.110116	-0.829532
N	-1.452121	1.655327	0.179502
N	0.897155	1.438657	-0.245010
C	3.463744	-2.235674	0.103083
C	2.502933	-2.097905	-1.073101
C	-2.052830	-0.466152	-0.146435
C	2.825531	-2.682950	1.413790
C	-2.531340	0.800365	0.184417
C	-0.325331	0.998411	-0.134464
C	0.189580	-1.415221	-0.672399
C	-2.925193	-1.542275	-0.219576
C	-3.863276	1.049662	0.453319
C	2.207437	-4.072729	1.365995
C	-4.266814	-1.297473	0.049084
C	-4.732705	-0.028384	0.380534
C	1.160388	2.751278	-0.019182
C	2.915129	4.312825	0.020220
H	3.973163	-1.279407	0.256139
H	4.240343	-2.948896	-0.189492
H	2.033678	-3.049630	-1.313772
H	3.064074	-1.793906	-1.959249
H	3.596007	-2.662143	2.189093
H	2.072762	-1.954437	1.728588
H	1.744437	-0.137469	-0.692059
H	-2.597324	-2.535424	-0.474009
H	-4.207705	2.042066	0.710041
H	1.845209	-4.371598	2.350909
H	1.358386	-4.125015	0.683921
H	2.936749	-4.820238	1.046267
H	-4.963860	-2.122984	-0.002474
H	-5.784198	0.120896	0.585376
H	2.458071	5.007707	-0.685404
H	2.725929	4.658515	1.037136
H	3.988199	4.289539	-0.151588
H	-1.456387	2.646524	0.378405

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	C14	1.216118
O2	C21	1.422587
O2	C20	1.329534
O3	C20	1.220161
N4	C14	1.426613
N4	C10	1.405017
N4	C13	1.382555
N5	H28	1.019272
N5	C9	1.448081
N5	C14	1.327986
N6	C12	1.376843
N6	C13	1.341555
N6	H39	1.010966
N7	C20	1.357669
N7	C13	1.304036
C8	H23	1.094254
C8	C9	1.524974
C8	C11	1.524901
C8	H22	1.094249
C9	H24	1.088073
C9	H25	1.092041
C10	C15	1.387230
C10	C12	1.393736
C11	H27	1.093842
C11	H26	1.093234
C11	C17	1.521779
C12	C16	1.381489
C15	C18	1.389983
C15	H29	1.076373
C16	H30	1.081389
C16	C19	1.386863
C17	H32	1.090342
C17	H33	1.092196
C17	H31	1.091140
C18	C19	1.391941
C18	H34	1.081665
C19	H35	1.081611
C21	H37	1.090604
C21	H38	1.086986
C21	H36	1.090719

Solvation input


CPCM Dielectric	-0.02416494Eh
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	-989.20682426	Eh
Nuclear Repulsion	1708.50533860	Eh
Electronic Energy	-2697.71216286	Eh
One Electron Energy	-4739.89360283	Eh
Two Electron Energy	2042.18143998	Eh
Potential Energy	-1974.24253961	Eh
Kinetic Energy	985.03571536	Eh
Virial Ratio	2.00423447
Dispersion correction	-0.016767700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.25682	-16.13826	0.11856
y	-12.41506	13.43020	1.01514
z	5.26748	-4.98943	0.27806
μ [Debye]			2.69224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20682426	Eh
Final Single Point Energy	-989.22359196
CPCM Dielectric	-0.02416494	Eh
Nuclear Repulsion	1708.5053386	Eh
Dispersion correction	-0.016767700	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License