benomyl_CONF84_water

Title:	benomyl_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397152
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_CONF84_water
O	-0.525890	-2.527906	-0.205275
O	2.405092	2.910227	-0.070363
O	0.312687	3.682990	0.112693
N	-0.846769	-0.278529	-0.195552
N	1.280022	-1.185271	-0.495469
N	-1.583043	1.774399	0.022865
N	0.784499	1.427633	-0.139696
C	3.152718	-2.194076	0.747137
C	2.287500	-2.226673	-0.505637
C	-2.248752	-0.347617	-0.127053
C	4.315872	-3.178807	0.694274
C	-2.696596	0.963684	0.009331
C	-0.463655	1.046883	-0.102892
C	-0.009142	-1.427840	-0.291542
C	-3.159293	-1.392098	-0.187137
C	-4.035336	1.291457	0.099159
C	3.890506	-4.640215	0.666143
C	-4.508688	-1.069469	-0.098850
C	-4.944228	0.245176	0.043991
C	1.084090	2.745577	-0.021684
C	2.898206	4.241317	0.046758
H	2.529734	-2.399250	1.622998
H	3.547547	-1.182143	0.874695
H	1.794390	-3.189083	-0.621206
H	2.912745	-2.085594	-1.389764
H	4.936915	-2.959401	-0.179446
H	4.951847	-3.008535	1.565880
H	1.581783	-0.213040	-0.464175
H	-2.855179	-2.418522	-0.298805
H	-4.354537	2.319046	0.205577
H	4.757263	-5.300515	0.713352
H	3.248654	-4.880252	1.516077
H	3.343162	-4.895808	-0.242204
H	-5.236188	-1.868318	-0.143368
H	-6.002817	0.455256	0.110916
H	2.544573	4.877003	-0.765170
H	2.625800	4.691061	1.001690
H	3.980413	4.164152	-0.011330
H	-1.566102	2.781034	0.109094

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	1.218448
O2	C21	1.424317
O2	C20	1.332113
O3	C20	1.221418
N4	C14	1.425394
N4	C10	1.405355
N4	C13	1.382780
N5	C9	1.449011
N5	H28	1.018466
N5	C14	1.327543
N6	H39	1.010463
N6	C13	1.340941
N6	C12	1.377477
N7	C20	1.356709
N7	C13	1.305455
C8	C9	1.522862
C8	H23	1.093695
C8	C11	1.524932
C8	H22	1.094229
C9	H25	1.092023
C9	H24	1.087542
C10	C15	1.386952
C10	C12	1.392363
C11	H27	1.092316
C11	C17	1.522314
C11	H26	1.094176
C12	C16	1.381206
C15	C18	1.390234
C15	H29	1.076337
C16	H30	1.081274
C16	C19	1.387023
C17	H33	1.090875
C17	H31	1.090639
C17	H32	1.091778
C18	C19	1.392261
C18	H34	1.081387
C19	H35	1.081306
C21	H38	1.086508
C21	H37	1.090124
C21	H36	1.090128

Solvation input


CPCM Dielectric	-0.03072410Eh
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	-989.19756006	Eh
Nuclear Repulsion	1675.60495799	Eh
Electronic Energy	-2664.80251805	Eh
One Electron Energy	-4674.07290559	Eh
Two Electron Energy	2009.27038754	Eh
Potential Energy	-1974.22452403	Eh
Kinetic Energy	985.02696397	Eh
Virial Ratio	2.00423399
Dispersion correction	-0.015550144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.38889	-21.24196	0.14694
y	-14.27103	15.36654	1.09552
z	3.29417	-3.30218	-0.00801
μ [Debye]			2.80959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19756006	Eh
Final Single Point Energy	-989.21311021
CPCM Dielectric	-0.0307241	Eh
Nuclear Repulsion	1675.60495799	Eh
Dispersion correction	-0.015550144	Eh

Report data

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