benomyl_CONF43_water

Title:	benomyl_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251817
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF43_water
O	-0.789312	-2.789692	-0.236336
O	2.606764	2.317176	0.235460
O	0.596717	3.301622	0.256969
N	-0.922185	-0.521076	-0.209099
N	1.112859	-1.593583	-0.571260
N	-1.473597	1.582026	0.071163
N	0.855836	1.018131	-0.033588
C	2.899057	-2.775324	0.669487
C	2.037863	-2.709977	-0.584744
C	-2.325098	-0.463529	-0.173958
C	3.753958	-1.536365	0.926865
C	-2.655681	0.878006	0.000283
C	-0.422955	0.758411	-0.054243
C	-0.185647	-1.735809	-0.328617
C	-3.323459	-1.418027	-0.296019
C	-3.961295	1.323066	0.068561
C	4.717167	-1.201905	-0.203751
C	-4.640217	-0.976881	-0.229256
C	-4.958838	0.366396	-0.048308
C	1.278664	2.292322	0.159021
C	3.220456	3.586307	0.435555
H	3.550028	-3.649029	0.573029
H	2.255083	-2.961395	1.533293
H	1.476752	-3.634517	-0.699286
H	2.663349	-2.621158	-1.474284
H	3.116713	-0.670130	1.127302
H	4.321583	-1.700459	1.845629
H	1.485830	-0.647543	-0.501646
H	-3.109603	-2.463725	-0.437306
H	-4.188806	2.371159	0.205716
H	4.199083	-0.888593	-1.111867
H	5.381903	-0.385090	0.079179
H	5.341556	-2.059598	-0.462340
H	-5.435716	-1.703587	-0.321267
H	-5.995460	0.670079	0.000052
H	3.071534	4.245021	-0.421927
H	2.853622	4.080004	1.336841
H	4.284043	3.389035	0.549693
H	-1.360602	2.579757	0.186328

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	1.218030
O2	C21	1.423850
O2	C20	1.330530
O3	C20	1.222020
N4	C14	1.425605
N4	C10	1.404532
N4	C13	1.382135
N5	C9	1.449879
N5	C14	1.328616
N5	H28	1.019287
N6	C12	1.377676
N6	C13	1.340864
N6	H39	1.010692
N7	C20	1.356261
N7	C13	1.305062
C8	C11	1.527128
C8	C9	1.522833
C8	H22	1.093813
C8	H23	1.093383
C9	H25	1.091056
C9	H24	1.087538
C10	C12	1.392609
C10	C15	1.386611
C11	C17	1.522474
C11	H26	1.093901
C11	H27	1.092361
C12	C16	1.381075
C15	C18	1.390294
C15	H29	1.076653
C16	C19	1.387072
C16	H30	1.081236
C17	H33	1.091956
C17	H31	1.091444
C17	H32	1.090463
C18	C19	1.392356
C18	H34	1.081382
C19	H35	1.081271
C21	H36	1.091493
C21	H37	1.091156
C21	H38	1.087732

Solvation input


CPCM Dielectric	-0.02942915Eh
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	-989.19611812	Eh
Nuclear Repulsion	1715.20249041	Eh
Electronic Energy	-2704.39860853	Eh
One Electron Energy	-4753.24376545	Eh
Two Electron Energy	2048.84515692	Eh
Potential Energy	-1974.22087816	Eh
Kinetic Energy	985.02476004	Eh
Virial Ratio	2.00423477
Dispersion correction	-0.017240585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.35493	-22.13661	0.21832
y	-5.78106	6.87130	1.09024
z	1.89381	-1.86033	0.03348
μ [Debye]			2.82748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19611812	Eh
Final Single Point Energy	-989.21335871
CPCM Dielectric	-0.02942915	Eh
Nuclear Repulsion	1715.20249041	Eh
Dispersion correction	-0.017240585	Eh

Report data

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