benomyl_CONF40_gas

Title:	benomyl_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251954
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_CONF40_gas
O	-0.762923	-2.643089	-0.887456
O	2.503355	2.521551	0.167625
O	0.455242	3.345539	0.522909
N	-0.929533	-0.431416	-0.370247
N	1.145369	-1.424158	-0.759855
N	-1.520651	1.604888	0.191706
N	0.811995	1.137086	-0.078413
C	3.397126	-2.269370	-0.347952
C	2.059373	-2.510962	-1.032682
C	-2.329601	-0.416622	-0.279972
C	3.310239	-2.211174	1.172913
C	-2.688759	0.882265	0.077360
C	-0.453371	0.829234	-0.075786
C	-0.173620	-1.605095	-0.697941
C	-3.302480	-1.384703	-0.471361
C	-4.003437	1.265887	0.256579
C	4.671883	-2.024615	1.826717
C	-4.626093	-1.001906	-0.292688
C	-4.975851	0.296026	0.064719
C	1.179384	2.410477	0.229542
C	3.049280	3.795588	0.460410
H	3.845500	-1.344700	-0.727587
H	4.075830	-3.073456	-0.646593
H	1.618265	-3.443579	-0.679201
H	2.207206	-2.620857	-2.111633
H	2.648283	-1.395375	1.474466
H	2.844995	-3.130144	1.542015
H	1.504756	-0.484678	-0.591478
H	-3.048671	-2.394262	-0.745731
H	-4.261695	2.278827	0.534244
H	5.144441	-1.098497	1.495685
H	4.589848	-1.980656	2.912845
H	5.348562	-2.844980	1.580605
H	-5.403167	-1.740033	-0.436537
H	-6.017813	0.554513	0.195020
H	2.820212	4.113510	1.478463
H	4.125702	3.689787	0.352007
H	2.692275	4.561241	-0.229599
H	-1.388781	2.577636	0.435078

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	1.208563
O2	C21	1.416661
O2	C20	1.330064
O3	C20	1.218518
N4	C14	1.433984
N4	C10	1.403053
N4	C13	1.379375
N5	C9	1.446022
N5	C14	1.332780
N5	H28	1.019869
N6	C12	1.378309
N6	C13	1.346209
N6	H39	1.011365
N7	C20	1.360638
N7	C13	1.302279
C8	C11	1.524456
C8	C9	1.522105
C8	H22	1.095526
C8	H23	1.093792
C9	H25	1.094562
C9	H24	1.090550
C10	C12	1.394198
C10	C15	1.385750
C11	C17	1.521952
C11	H27	1.094164
C11	H26	1.093000
C12	C16	1.381182
C15	C18	1.389392
C15	H29	1.076526
C16	C19	1.386733
C16	H30	1.081593
C17	H33	1.091542
C17	H31	1.091141
C17	H32	1.090108
C18	C19	1.390934
C18	H34	1.081373
C19	H35	1.081424
C21	H36	1.090861
C21	H38	1.090775
C21	H37	1.087028

Total SCF energy

	Value	Units
Total Energy	-989.18616849	Eh
Nuclear Repulsion	1698.82352023	Eh
Electronic Energy	-2688.00968872	Eh
One Electron Energy	-4720.01234749	Eh
Two Electron Energy	2032.00265877	Eh
Potential Energy	-1974.25182038	Eh
Kinetic Energy	985.06565189	Eh
Virial Ratio	2.00418299
Dispersion correction	-0.016032704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.33668	-22.13883	0.19785
y	-7.75488	8.40858	0.65370
z	5.51124	-5.31415	0.19709
μ [Debye]			1.80684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18616849	Eh
Final Single Point Energy	-989.20220119
Nuclear Repulsion	1698.82352023	Eh
Dispersion correction	-0.016032704	Eh

Report data

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