benomyl_CONF23_water

Title:	benomyl_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397165
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_CONF23_water
O	-0.470219	-2.575680	0.785407
O	2.500952	2.813648	0.176946
O	0.453682	3.520640	-0.386470
N	-0.761879	-0.362087	0.368017
N	1.300628	-1.187366	1.077091
N	-1.446773	1.623902	-0.258947
N	0.877526	1.333960	0.255203
C	3.277310	-2.384056	0.196173
C	2.295962	-2.206336	1.346521
C	-2.143930	-0.457064	0.132298
C	2.648096	-2.892335	-1.093746
C	-2.559401	0.811877	-0.263119
C	-0.358914	0.937311	0.119333
C	0.044618	-1.472829	0.752658
C	-3.064545	-1.489570	0.233408
C	-3.871595	1.107080	-0.576494
C	3.676235	-3.072001	-2.201027
C	-4.387777	-1.199459	-0.079235
C	-4.789546	0.072040	-0.479301
C	1.196789	2.624456	-0.017029
C	3.008616	4.122419	-0.062421
H	4.048706	-3.084760	0.528096
H	3.788766	-1.434387	0.008720
H	2.838143	-1.916531	2.247145
H	1.793146	-3.145543	1.569743
H	2.143121	-3.843274	-0.901852
H	1.875383	-2.196839	-1.432977
H	1.615119	-0.230941	0.925561
H	-2.788845	-2.483626	0.540424
H	-4.162744	2.102447	-0.882245
H	4.447062	-3.789578	-1.914335
H	3.215087	-3.434217	-3.120371
H	4.175351	-2.129339	-2.433036
H	-5.121620	-1.990431	-0.007640
H	-5.828196	0.256990	-0.716177
H	4.074052	4.070547	0.143006
H	2.861387	4.430384	-1.097792
H	2.554917	4.859431	0.600550
H	-1.410790	2.604214	-0.499901

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	1.217543
O2	C21	1.424044
O2	C20	1.332014
O3	C20	1.221409
N4	C14	1.425529
N4	C10	1.405222
N4	C13	1.382989
N5	H28	1.018143
N5	C9	1.449683
N5	C14	1.328272
N6	C12	1.377441
N6	C13	1.340873
N6	H39	1.010131
N7	C20	1.356989
N7	C13	1.305594
C8	H22	1.093714
C8	C9	1.522475
C8	C11	1.522547
C8	H23	1.094805
C9	H25	1.088468
C9	H24	1.090445
C10	C15	1.387020
C10	C12	1.392545
C11	H27	1.093562
C11	H26	1.093667
C11	C17	1.521651
C12	C16	1.381015
C15	H29	1.076298
C15	C18	1.390271
C16	H30	1.081206
C16	C19	1.386863
C17	H31	1.091459
C17	H32	1.090436
C17	H33	1.091584
C18	C19	1.392186
C18	H34	1.081336
C19	H35	1.081254
C21	H36	1.086299
C21	H37	1.090189
C21	H38	1.090211

Solvation input


CPCM Dielectric	-0.03042581Eh
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	-989.19846578	Eh
Nuclear Repulsion	1700.28716816	Eh
Electronic Energy	-2689.48563394	Eh
One Electron Energy	-4723.48780834	Eh
Two Electron Energy	2034.00217440	Eh
Potential Energy	-1974.23207280	Eh
Kinetic Energy	985.03360702	Eh
Virial Ratio	2.00422814
Dispersion correction	-0.016228332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.95712	-18.85929	0.09783
y	-10.72866	11.77905	1.05039
z	-5.96887	5.79395	-0.17492
μ [Debye]			2.71805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19846578	Eh
Final Single Point Energy	-989.21469411
CPCM Dielectric	-0.03042581	Eh
Nuclear Repulsion	1700.28716816	Eh
Dispersion correction	-0.016228332	Eh

Report data

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