benomyl_CONF57_water

Title:	benomyl_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251810
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_CONF57_water
O	-0.552538	-2.586597	-0.902643
O	2.521779	2.693192	0.034220
O	0.469780	3.439082	0.523188
N	-0.811459	-0.379793	-0.424522
N	1.272380	-1.250856	-1.018679
N	-1.474204	1.601719	0.235789
N	0.864647	1.264485	-0.174620
C	2.713843	-2.977619	0.043669
C	2.222132	-2.324595	-1.241015
C	-2.205496	-0.445131	-0.258170
C	3.473519	-2.027932	0.960256
C	-2.606542	0.820898	0.159251
C	-0.386870	0.898796	-0.112490
C	-0.013054	-1.499470	-0.793850
C	-3.144466	-1.450223	-0.436720
C	-3.924823	1.139933	0.419864
C	3.969829	-2.711965	2.224610
C	-4.473604	-1.136218	-0.176615
C	-4.862027	0.132339	0.245754
C	1.205462	2.534715	0.158178
C	3.052781	3.979160	0.339682
H	3.364630	-3.810896	-0.237338
H	1.866645	-3.417439	0.578783
H	1.775578	-3.068848	-1.899017
H	3.062976	-1.893864	-1.784894
H	4.322256	-1.602590	0.415935
H	2.835749	-1.184010	1.237247
H	1.613431	-0.317550	-0.798751
H	-2.876992	-2.440659	-0.762646
H	-4.207776	2.132307	0.743050
H	4.506958	-2.015971	2.870095
H	3.141143	-3.123603	2.803962
H	4.648306	-3.535031	1.992142
H	-5.222777	-1.904886	-0.308701
H	-5.906062	0.336790	0.439520
H	2.868790	4.257465	1.377468
H	4.124889	3.904408	0.179226
H	2.650007	4.750369	-0.317267
H	-1.423531	2.572517	0.512005

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	1.218493
O2	C21	1.424424
O2	C20	1.331605
O3	C20	1.221614
N4	C14	1.423914
N4	C10	1.405447
N4	C13	1.382906
N5	C9	1.450647
N5	C14	1.328419
N5	H28	1.017715
N6	C12	1.377581
N6	C13	1.340781
N6	H39	1.010600
N7	C20	1.356611
N7	C13	1.305329
C8	C11	1.522874
C8	C9	1.522706
C8	H23	1.094319
C8	H22	1.094001
C9	H25	1.090116
C9	H24	1.089169
C10	C12	1.392088
C10	C15	1.386995
C11	C17	1.520794
C11	H26	1.094329
C11	H27	1.093471
C12	C16	1.381147
C15	C18	1.390274
C15	H29	1.076445
C16	C19	1.387051
C16	H30	1.081350
C17	H32	1.091703
C17	H33	1.091701
C17	H31	1.090672
C18	C19	1.392302
C18	H34	1.081461
C19	H35	1.081367
C21	H38	1.090217
C21	H36	1.090095
C21	H37	1.086623

Solvation input


CPCM Dielectric	-0.03052527Eh
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	-989.19889438	Eh
Nuclear Repulsion	1699.92789509	Eh
Electronic Energy	-2689.12678947	Eh
One Electron Energy	-4722.71085599	Eh
Two Electron Energy	2033.58406652	Eh
Potential Energy	-1974.22581007	Eh
Kinetic Energy	985.02691569	Eh
Virial Ratio	2.00423540
Dispersion correction	-0.016215586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.96296	-19.85366	0.10930
y	-9.82084	10.87848	1.05764
z	6.55653	-6.28289	0.27364
μ [Debye]			2.79069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19889438	Eh
Final Single Point Energy	-989.21510997
CPCM Dielectric	-0.03052527	Eh
Nuclear Repulsion	1699.92789509	Eh
Dispersion correction	-0.016215586	Eh

Report data

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