benomyl_CONF24_gas

Title:	benomyl_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251972
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_CONF24_gas
O	-0.642196	-2.590564	-0.923217
O	2.493170	2.674129	0.053091
O	0.431455	3.425516	0.481308
N	-0.856358	-0.387991	-0.396589
N	1.232476	-1.308626	-0.878091
N	-1.493739	1.624145	0.201393
N	0.841876	1.235470	-0.152348
C	3.375551	-2.318054	-0.236934
C	2.181092	-2.356329	-1.181573
C	-2.252366	-0.419829	-0.257014
C	3.010051	-2.538724	1.225171
C	-2.640883	0.864319	0.122034
C	-0.411801	0.885805	-0.108630
C	-0.076306	-1.535690	-0.758088
C	-3.200324	-1.417022	-0.422938
C	-3.960171	1.204200	0.348902
C	4.230672	-2.558238	2.133766
C	-4.528535	-1.078365	-0.196486
C	-4.907218	0.204976	0.182857
C	1.176421	2.518191	0.154596
C	3.006133	3.962107	0.343596
H	3.902293	-1.363601	-0.345078
H	4.082750	-3.087427	-0.561078
H	1.672553	-3.316865	-1.109977
H	2.523496	-2.254196	-2.215726
H	2.324325	-1.753979	1.553712
H	2.461065	-3.480078	1.322212
H	1.565973	-0.360271	-0.704739
H	-2.924954	-2.416059	-0.713965
H	-4.241061	2.206419	0.642862
H	4.781850	-1.618184	2.076101
H	3.948971	-2.709684	3.175737
H	4.919160	-3.359323	1.859541
H	-5.285886	-1.840288	-0.319875
H	-5.951718	0.428958	0.350611
H	2.605515	4.722255	-0.328338
H	2.795901	4.263098	1.370759
H	4.081903	3.891997	0.203972
H	-1.383299	2.598925	0.447855

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	1.208411
O2	C21	1.416479
O2	C20	1.329830
O3	C20	1.218587
N4	C14	1.434007
N4	C10	1.403329
N4	C13	1.379532
N5	C9	1.445564
N5	C14	1.333743
N5	H28	1.020122
N6	C12	1.378250
N6	C13	1.346050
N6	H39	1.011502
N7	C20	1.360701
N7	C13	1.302261
C8	C9	1.523332
C8	C11	1.523167
C8	H22	1.095506
C8	H23	1.094136
C9	H25	1.094141
C9	H24	1.089205
C10	C12	1.394152
C10	C15	1.385839
C11	C17	1.521789
C11	H27	1.094052
C11	H26	1.092696
C12	C16	1.381126
C15	C18	1.389285
C15	H29	1.076383
C16	C19	1.386693
C16	H30	1.081552
C17	H33	1.091308
C17	H31	1.091249
C17	H32	1.089952
C18	C19	1.390779
C18	H34	1.081357
C19	H35	1.081337
C21	H37	1.090806
C21	H36	1.090786
C21	H38	1.087056

Total SCF energy

	Value	Units
Total Energy	-989.18618546	Eh
Nuclear Repulsion	1697.84993035	Eh
Electronic Energy	-2687.03611581	Eh
One Electron Energy	-4718.08989544	Eh
Two Electron Energy	2031.05377963	Eh
Potential Energy	-1974.25769295	Eh
Kinetic Energy	985.07150749	Eh
Virial Ratio	2.00417703
Dispersion correction	-0.015969659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.86906	-20.70279	0.16627
y	-9.26520	9.89679	0.63160
z	6.30234	-6.11017	0.19217
μ [Debye]			1.73046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18618546	Eh
Final Single Point Energy	-989.20215512
Nuclear Repulsion	1697.84993035	Eh
Dispersion correction	-0.015969659	Eh

Report data

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