benomyl_CONF9_water

Title:	benomyl_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251788
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_CONF9_water
O	-0.769884	-2.710368	-0.669994
O	2.574115	2.385873	0.186863
O	0.558788	3.285571	0.562570
N	-0.929758	-0.462290	-0.381640
N	1.110029	-1.459350	-0.906898
N	-1.498663	1.573583	0.200184
N	0.829800	1.083726	-0.106016
C	2.900219	-2.742553	0.220497
C	2.047082	-2.559628	-1.027615
C	-2.329806	-0.440363	-0.272983
C	3.821409	-1.563401	0.512657
C	-2.671851	0.858577	0.094255
C	-0.443010	0.797587	-0.085245
C	-0.181857	-1.644021	-0.655191
C	-3.318791	-1.391027	-0.474874
C	-3.978740	1.262332	0.284795
C	4.669366	-1.780344	1.756646
C	-4.636833	-0.991364	-0.285810
C	-4.966380	0.308160	0.089767
C	1.244958	2.328078	0.240280
C	3.182507	3.628889	0.521439
H	3.503869	-3.643785	0.080803
H	2.249101	-2.934178	1.078873
H	1.495886	-3.470853	-1.247910
H	2.688572	-2.364736	-1.888859
H	4.472854	-1.396413	-0.350389
H	3.239195	-0.645595	0.637239
H	1.475275	-0.520696	-0.756900
H	-3.097684	-2.403372	-0.766892
H	-4.214531	2.278032	0.570712
H	4.045766	-1.910010	2.642863
H	5.294787	-2.669608	1.660960
H	5.329179	-0.931865	1.940747
H	-5.424678	-1.716532	-0.436729
H	-6.003773	0.579224	0.229227
H	2.966702	3.921152	1.549386
H	4.252619	3.475165	0.415044
H	2.870289	4.427013	-0.152437
H	-1.403322	2.546643	0.454211

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	1.217822
O2	C21	1.423787
O2	C20	1.331485
O3	C20	1.221267
N4	C14	1.425017
N4	C10	1.404429
N4	C13	1.382774
N5	C9	1.450259
N5	C14	1.329071
N5	H28	1.018320
N6	C12	1.377978
N6	C13	1.340911
N6	H39	1.010181
N7	C20	1.356720
N7	C13	1.304742
C8	C11	1.524581
C8	C9	1.522855
C8	H23	1.094296
C8	H22	1.093676
C9	H25	1.091436
C9	H24	1.087510
C10	C12	1.392517
C10	C15	1.386583
C11	C17	1.521054
C11	H26	1.094127
C11	H27	1.094012
C12	C16	1.381044
C15	C18	1.390220
C15	H29	1.076571
C16	C19	1.387052
C16	H30	1.081200
C17	H32	1.091374
C17	H31	1.091362
C17	H33	1.090487
C18	C19	1.392272
C18	H34	1.081363
C19	H35	1.081253
C21	H36	1.090259
C21	H38	1.090225
C21	H37	1.086320

Solvation input


CPCM Dielectric	-0.03011703Eh
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	-989.19764365	Eh
Nuclear Repulsion	1704.20208432	Eh
Electronic Energy	-2693.39972797	Eh
One Electron Energy	-4731.23259063	Eh
Two Electron Energy	2037.83286266	Eh
Potential Energy	-1974.23010695	Eh
Kinetic Energy	985.03246330	Eh
Virial Ratio	2.00422847
Dispersion correction	-0.016487721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.36888	-22.18945	0.17943
y	-7.05422	8.14710	1.09287
z	5.22987	-5.10598	0.12389
μ [Debye]			2.83261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19764365	Eh
Final Single Point Energy	-989.21413137
CPCM Dielectric	-0.03011703	Eh
Nuclear Repulsion	1704.20208432	Eh
Dispersion correction	-0.016487721	Eh

Report data

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