benomyl_CONF10_gas

Title:	benomyl_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251987
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_CONF10_gas
O	-0.338756	-2.546854	-0.704179
O	2.467519	2.959914	-0.121234
O	0.360964	3.611438	0.247286
N	-0.682206	-0.334439	-0.310378
N	1.453160	-1.150146	-0.776715
N	-1.443614	1.674135	0.134820
N	0.910169	1.407868	-0.209045
C	3.512344	-2.237867	0.041442
C	2.459511	-2.148313	-1.059425
C	-2.072476	-0.444082	-0.150109
C	2.971663	-2.618699	1.415772
C	-2.539860	0.839084	0.130002
C	-0.318137	0.984148	-0.128092
C	0.163931	-1.450393	-0.613752
C	-2.955000	-1.510167	-0.220559
C	-3.876418	1.111663	0.345846
C	2.314258	-3.991557	1.464562
C	-4.300418	-1.239506	-0.003907
C	-4.758241	0.043932	0.273941
C	1.162905	2.729493	-0.005573
C	2.895052	4.297191	0.068143
H	4.038448	-1.280886	0.111395
H	4.261598	-2.970579	-0.274131
H	1.966002	-3.106510	-1.208193
H	2.946712	-1.896888	-2.005343
H	3.800463	-2.588934	2.127578
H	2.263740	-1.857768	1.754767
H	1.730352	-0.176731	-0.649401
H	-2.617745	-2.509930	-0.433275
H	-4.218315	2.114897	0.561146
H	1.408672	-4.034237	0.859768
H	2.993108	-4.767526	1.104989
H	2.032508	-4.252317	2.484830
H	-5.007841	-2.055812	-0.053878
H	-5.813697	0.213854	0.436332
H	2.649997	4.666681	1.064686
H	3.975088	4.284546	-0.053515
H	2.458364	4.973128	-0.668050
H	-1.396845	2.670552	0.301551

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	1.209586
O2	C21	1.416671
O2	C20	1.329845
O3	C20	1.218554
N4	C14	1.432947
N4	C10	1.403766
N4	C13	1.380017
N5	C9	1.445339
N5	C14	1.333723
N5	H28	1.020089
N6	C12	1.378074
N6	C13	1.346070
N6	H39	1.011352
N7	C20	1.360871
N7	C13	1.301855
C8	C9	1.525905
C8	C11	1.525173
C8	H23	1.094456
C8	H22	1.094300
C9	H25	1.093316
C9	H24	1.088037
C10	C12	1.394068
C10	C15	1.385767
C11	C17	1.522925
C11	H27	1.093201
C11	H26	1.092915
C12	C16	1.381041
C15	C18	1.389369
C15	H29	1.076343
C16	C19	1.386662
C16	H30	1.081539
C17	H32	1.091906
C17	H33	1.090103
C17	H31	1.089809
C18	C19	1.390689
C18	H34	1.081342
C19	H35	1.081310
C21	H36	1.090721
C21	H38	1.090673
C21	H37	1.086940

Total SCF energy

	Value	Units
Total Energy	-989.18588614	Eh
Nuclear Repulsion	1708.15119225	Eh
Electronic Energy	-2697.33707840	Eh
One Electron Energy	-4738.73603998	Eh
Two Electron Energy	2041.39896159	Eh
Potential Energy	-1974.25533271	Eh
Kinetic Energy	985.06944657	Eh
Virial Ratio	2.00417883
Dispersion correction	-0.016661335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.62596	-16.53032	0.09564
y	-12.10277	12.77239	0.66962
z	5.18427	-5.05261	0.13166
μ [Debye]			1.75158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18588614	Eh
Final Single Point Energy	-989.20254748
Nuclear Repulsion	1708.15119225	Eh
Dispersion correction	-0.016661335	Eh

Report data

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