benomyl_CONF15_gas

Title:	benomyl_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251982
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_CONF15_gas
O	-0.536305	-2.563023	-0.890882
O	2.482327	2.787063	-0.017869
O	0.409741	3.491722	0.436089
N	-0.797210	-0.359785	-0.392596
N	1.301510	-1.226544	-0.930452
N	-1.475812	1.640574	0.199278
N	0.863060	1.307920	-0.190019
C	3.346191	-2.371148	-0.164578
C	2.271440	-2.252846	-1.238724
C	-2.189680	-0.426125	-0.228342
C	2.806725	-2.747454	1.208983
C	-2.604148	0.851032	0.146164
C	-0.380306	0.927837	-0.123446
C	0.004887	-1.490618	-0.758208
C	-3.114593	-1.448515	-0.369526
C	-3.927681	1.159612	0.392380
C	3.913342	-2.941912	2.235322
C	-4.446988	-1.141438	-0.123418
C	-4.851684	0.135405	0.250958
C	1.171347	2.600243	0.104570
C	2.968192	4.088877	0.257616
H	3.904167	-1.431125	-0.095464
H	4.068036	-3.123695	-0.496810
H	1.746591	-3.199787	-1.354468
H	2.735692	-2.026083	-2.202410
H	2.121807	-1.970730	1.557707
H	2.211176	-3.661365	1.128074
H	1.615873	-0.271774	-0.758032
H	-2.818615	-2.442985	-0.655858
H	-4.229237	2.156990	0.682275
H	4.510898	-2.035881	2.349392
H	3.508675	-3.193441	3.215627
H	4.590884	-3.746001	1.943252
H	-5.186878	-1.923184	-0.227169
H	-5.898580	0.334472	0.434398
H	4.043387	4.043487	0.104059
H	2.540433	4.834737	-0.413592
H	2.764361	4.391345	1.285621
H	-1.390609	2.619619	0.437274

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	1.208530
O2	C21	1.416572
O2	C20	1.329873
O3	C20	1.218476
N4	C14	1.433811
N4	C10	1.403693
N4	C13	1.379935
N5	C9	1.445369
N5	C14	1.334404
N5	H28	1.019872
N6	C12	1.378165
N6	C13	1.346209
N6	H39	1.011153
N7	C20	1.360854
N7	C13	1.301866
C8	C9	1.524098
C8	C11	1.522925
C8	H22	1.095334
C8	H23	1.094425
C9	H25	1.093454
C9	H24	1.088834
C10	C12	1.393976
C10	C15	1.385885
C11	C17	1.521771
C11	H27	1.093827
C11	H26	1.092713
C12	C16	1.381153
C15	C18	1.389295
C15	H29	1.076364
C16	C19	1.386644
C16	H30	1.081544
C17	H31	1.091319
C17	H33	1.091296
C17	H32	1.089963
C18	C19	1.390778
C18	H34	1.081355
C19	H35	1.081327
C21	H38	1.090792
C21	H37	1.090782
C21	H36	1.087053

Total SCF energy

	Value	Units
Total Energy	-989.18622424	Eh
Nuclear Repulsion	1697.82238015	Eh
Electronic Energy	-2687.00860439	Eh
One Electron Energy	-4718.05623443	Eh
Two Electron Energy	2031.04763004	Eh
Potential Energy	-1974.25684943	Eh
Kinetic Energy	985.07062519	Eh
Virial Ratio	2.00417797
Dispersion correction	-0.016015259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.77529	-19.64296	0.13233
y	-10.33694	10.96050	0.62356
z	6.48400	-6.31385	0.17015
μ [Debye]			1.67699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18622424	Eh
Final Single Point Energy	-989.2022395
Nuclear Repulsion	1697.82238015	Eh
Dispersion correction	-0.016015259	Eh

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