benomyl_CONF91_water

Title:	benomyl_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397150
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_CONF91_water
O	-0.741929	-2.598636	0.054932
O	2.431162	2.705870	0.097585
O	0.376070	3.582845	-0.029516
N	-0.961352	-0.333326	-0.018270
N	1.135113	-1.344656	0.130034
N	-1.601473	1.761431	-0.102018
N	0.746842	1.296010	0.036528
C	3.471041	-1.940694	0.376335
C	2.051674	-2.464613	0.231268
C	-2.364530	-0.333364	-0.094953
C	4.502271	-3.042911	0.588552
C	-2.750872	1.003571	-0.147110
C	-0.517773	0.976359	-0.024857
C	-0.176430	-1.518973	0.058215
C	-3.322184	-1.336342	-0.123448
C	-4.071749	1.398597	-0.228116
C	4.646607	-3.997078	-0.588698
C	-4.654102	-0.945956	-0.205057
C	-5.027830	0.394247	-0.256645
C	1.105314	2.604523	0.029034
C	2.983404	4.018550	0.100832
H	3.508166	-1.253027	1.225934
H	3.736692	-1.357862	-0.511307
H	1.793653	-3.081302	1.095953
H	1.960617	-3.097720	-0.653969
H	5.467505	-2.571448	0.785978
H	4.251452	-3.607332	1.491270
H	1.488521	-0.389665	0.126126
H	-3.066731	-2.381311	-0.085483
H	-4.341589	2.444941	-0.266573
H	3.741350	-4.580283	-0.762305
H	4.873013	-3.456463	-1.509800
H	5.457019	-4.706460	-0.417377
H	-5.417554	-1.711414	-0.229033
H	-6.074716	0.657370	-0.319686
H	2.651007	4.595590	0.963973
H	4.060466	3.887812	0.157020
H	2.739861	4.562668	-0.811839
H	-1.535143	2.769557	-0.120853

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	1.218799
O2	C21	1.424117
O2	C20	1.331482
O3	C20	1.221613
N4	C10	1.405272
N4	C14	1.423977
N4	C13	1.382780
N5	C9	1.450736
N5	H28	1.018293
N5	C14	1.325024
N6	C13	1.340409
N6	C12	1.377499
N6	H39	1.010481
N7	C20	1.356748
N7	C13	1.305832
C8	C9	1.519914
C8	H22	1.093656
C8	H23	1.094610
C8	C11	1.524255
C9	H24	1.092959
C9	H25	1.092136
C10	C15	1.387039
C10	C12	1.392615
C11	H26	1.092214
C11	H27	1.093792
C11	C17	1.522230
C12	C16	1.381059
C15	C18	1.390348
C15	H29	1.076410
C16	H30	1.081262
C16	C19	1.386948
C17	H33	1.090569
C17	H32	1.091766
C17	H31	1.090760
C18	C19	1.392292
C18	H34	1.081369
C19	H35	1.081285
C21	H38	1.090113
C21	H36	1.090172
C21	H37	1.086422

Solvation input


CPCM Dielectric	-0.03068283Eh
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	-989.19796776	Eh
Nuclear Repulsion	1673.66859412	Eh
Electronic Energy	-2662.86656188	Eh
One Electron Energy	-4670.12852468	Eh
Two Electron Energy	2007.26196280	Eh
Potential Energy	-1974.22574118	Eh
Kinetic Energy	985.02777342	Eh
Virial Ratio	2.00423358
Dispersion correction	-0.015475539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.78850	-23.56511	0.22339
y	-12.55170	13.67674	1.12503
z	0.18791	-0.15922	0.02869
μ [Debye]			2.91634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19796776	Eh
Final Single Point Energy	-989.2134433
CPCM Dielectric	-0.03068283	Eh
Nuclear Repulsion	1673.66859412	Eh
Dispersion correction	-0.015475539	Eh

Report data

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