benomyl_CONF36_gas

Title:	benomyl_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251959
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_CONF36_gas
O	-0.673998	-2.756860	-0.432707
O	2.627049	2.456355	-0.105998
O	0.597483	3.338839	0.218111
N	-0.844662	-0.490075	-0.286279
N	1.192379	-1.509741	-0.779462
N	-1.408405	1.594991	0.095953
N	0.912476	1.083773	-0.204428
C	2.769020	-2.968595	0.457441
C	2.120690	-2.612979	-0.878082
C	-2.239295	-0.458398	-0.142706
C	3.452987	-1.798009	1.160911
C	-2.582365	0.872045	0.093555
C	-0.354013	0.789703	-0.132298
C	-0.098571	-1.696625	-0.498686
C	-3.219751	-1.435107	-0.208183
C	-3.890010	1.279404	0.271528
C	4.549716	-1.129873	0.341286
C	-4.536234	-1.028401	-0.030472
C	-4.870586	0.300928	0.205581
C	1.303041	2.372398	-0.010419
C	3.199619	3.738455	0.080453
H	3.498125	-3.764569	0.275585
H	2.006999	-3.394064	1.115494
H	1.601921	-3.480157	-1.284315
H	2.881214	-2.331440	-1.608549
H	2.708069	-1.049430	1.444428
H	3.876415	-2.163904	2.099553
H	1.550434	-0.558148	-0.707233
H	-2.976188	-2.468932	-0.384678
H	-4.137433	2.316527	0.452857
H	5.286861	-1.855359	-0.007790
H	4.153894	-0.612153	-0.533475
H	5.077520	-0.382287	0.932666
H	-5.319868	-1.772115	-0.076628
H	-5.907360	0.577650	0.339133
H	2.987069	4.139255	1.072380
H	4.272590	3.603280	-0.028792
H	2.849780	4.454386	-0.664398
H	-1.265343	2.585168	0.243039

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	1.208126
O2	C21	1.416468
O2	C20	1.330106
O3	C20	1.218214
N4	C14	1.434410
N4	C10	1.402362
N4	C13	1.379231
N5	C9	1.445206
N5	C14	1.334284
N5	H28	1.019289
N6	C12	1.378709
N6	C13	1.346228
N6	H39	1.011213
N7	C20	1.360417
N7	C13	1.302181
C8	C11	1.527401
C8	C9	1.526570
C8	H22	1.094642
C8	H23	1.093039
C9	H25	1.091441
C9	H24	1.089102
C10	C12	1.394129
C10	C15	1.385475
C11	C17	1.523485
C11	H26	1.093460
C11	H27	1.092803
C12	C16	1.381141
C15	C18	1.389287
C15	H29	1.076693
C16	C19	1.386829
C16	H30	1.081537
C17	H31	1.091589
C17	H32	1.090833
C17	H33	1.089583
C18	C19	1.390909
C18	H34	1.081352
C19	H35	1.081347
C21	H38	1.090755
C21	H36	1.090751
C21	H37	1.086956

Total SCF energy

	Value	Units
Total Energy	-989.18527300	Eh
Nuclear Repulsion	1719.53453384	Eh
Electronic Energy	-2708.71980683	Eh
One Electron Energy	-4761.45713444	Eh
Two Electron Energy	2052.73732760	Eh
Potential Energy	-1974.25521683	Eh
Kinetic Energy	985.06994384	Eh
Virial Ratio	2.00417770
Dispersion correction	-0.017351885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.20983	-21.06648	0.14335
y	-6.11083	6.80179	0.69096
z	3.10676	-3.02477	0.08199
μ [Debye]			1.80575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.185273	Eh
Final Single Point Energy	-989.20262488
Nuclear Repulsion	1719.53453384	Eh
Dispersion correction	-0.017351885	Eh

Report data

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