benomyl_CONF41_water

Title:	benomyl_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251819
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_CONF41_water
O	-0.613971	-2.638846	-0.760839
O	2.542799	2.588194	0.071471
O	0.506641	3.382771	0.553121
N	-0.853660	-0.405710	-0.413904
N	1.209014	-1.316826	-1.016043
N	-1.484869	1.593040	0.225885
N	0.850602	1.206959	-0.166701
C	2.768349	-2.891859	0.107091
C	2.156291	-2.400164	-1.197225
C	-2.249704	-0.443246	-0.261071
C	3.606898	-1.840437	0.822300
C	-2.631304	0.833376	0.142354
C	-0.408026	0.867118	-0.109036
C	-0.068596	-1.550007	-0.735107
C	-3.204733	-1.430151	-0.453226
C	-3.947338	1.179103	0.379881
C	4.232930	-2.365791	2.104492
C	-4.531532	-1.088867	-0.217000
C	-4.900989	0.188908	0.194775
C	1.221441	2.464081	0.182466
C	3.107467	3.852035	0.406475
H	3.394313	-3.758340	-0.125385
H	1.975146	-3.254077	0.768581
H	1.665562	-3.218848	-1.720800
H	2.940279	-2.032202	-1.859894
H	4.393640	-1.488487	0.147902
H	2.993638	-0.965774	1.056220
H	1.557688	-0.377263	-0.837277
H	-2.950660	-2.426364	-0.772756
H	-4.217052	2.178534	0.692265
H	4.831183	-1.599501	2.598874
H	3.469894	-2.694106	2.812754
H	4.886678	-3.217530	1.907669
H	-5.294044	-1.842317	-0.359829
H	-5.943771	0.415028	0.370235
H	2.919502	4.116369	1.447233
H	4.178766	3.748391	0.256794
H	2.735183	4.646612	-0.240405
H	-1.419158	2.564645	0.495465

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	1.218058
O2	C21	1.424209
O2	C20	1.331807
O3	C20	1.221604
N4	C14	1.424399
N4	C10	1.404886
N4	C13	1.382615
N5	C9	1.450442
N5	C14	1.328753
N5	H28	1.017993
N6	C12	1.377817
N6	C13	1.341166
N6	H39	1.010449
N7	C20	1.356390
N7	C13	1.304976
C8	C11	1.523213
C8	C9	1.522373
C8	H23	1.094505
C8	H22	1.093922
C9	H25	1.090488
C9	H24	1.088664
C10	C12	1.392169
C10	C15	1.386717
C11	C17	1.520503
C11	H26	1.094369
C11	H27	1.093545
C12	C16	1.381265
C15	C18	1.390206
C15	H29	1.076612
C16	C19	1.387156
C16	H30	1.081292
C17	H32	1.091627
C17	H33	1.091597
C17	H31	1.090651
C18	C19	1.392396
C18	H34	1.081440
C19	H35	1.081347
C21	H38	1.090138
C21	H36	1.090129
C21	H37	1.086659

Solvation input


CPCM Dielectric	-0.03047523Eh
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	-989.19863667	Eh
Nuclear Repulsion	1701.69975746	Eh
Electronic Energy	-2690.89839412	Eh
One Electron Energy	-4726.24657709	Eh
Two Electron Energy	2035.34818297	Eh
Potential Energy	-1974.22658751	Eh
Kinetic Energy	985.02795085	Eh
Virial Ratio	2.00423408
Dispersion correction	-0.016320379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.83575	-20.71625	0.11950
y	-8.78892	9.86119	1.07227
z	6.11659	-5.96631	0.15028
μ [Debye]			2.76884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19863667	Eh
Final Single Point Energy	-989.21495704
CPCM Dielectric	-0.03047523	Eh
Nuclear Repulsion	1701.69975746	Eh
Dispersion correction	-0.016320379	Eh

Report data

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