benomyl_CONF91_gas

Title:	benomyl_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251912
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_CONF91_gas
O	-0.727703	-2.593585	0.050923
O	2.417536	2.748342	0.100046
O	0.348433	3.583745	-0.039237
N	-0.947649	-0.326217	-0.018312
N	1.151084	-1.338181	0.151375
N	-1.586135	1.770371	-0.106149
N	0.758540	1.305050	0.039313
C	3.484180	-1.962655	0.388167
C	2.054745	-2.463574	0.248130
C	-2.348342	-0.323134	-0.097928
C	4.500585	-3.082698	0.583703
C	-2.737599	1.014458	-0.151976
C	-0.500229	0.978638	-0.024757
C	-0.165183	-1.523770	0.063357
C	-3.298834	-1.331118	-0.125874
C	-4.061610	1.398820	-0.233243
C	4.620363	-4.031193	-0.602123
C	-4.631778	-0.947831	-0.207700
C	-5.011741	0.389064	-0.260279
C	1.095534	2.623214	0.027064
C	2.933384	4.067451	0.099559
H	3.537444	-1.279376	1.240862
H	3.753266	-1.374762	-0.495570
H	1.791130	-3.082640	1.110750
H	1.951341	-3.099228	-0.634894
H	5.475771	-2.631058	0.779732
H	4.247857	-3.650231	1.484288
H	1.504839	-0.382391	0.145626
H	-3.021265	-2.370478	-0.085902
H	-4.344062	2.442058	-0.273378
H	3.703149	-4.594920	-0.773819
H	4.849388	-3.487469	-1.520347
H	5.417809	-4.757080	-0.443429
H	-5.391996	-1.716505	-0.230645
H	-6.059998	0.646977	-0.322985
H	2.575502	4.645818	0.952343
H	4.013555	3.964139	0.164749
H	2.678429	4.605401	-0.814493
H	-1.476945	2.775632	-0.124240

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	1.208755
O2	C21	1.416386
O2	C20	1.329915
O3	C20	1.218678
N4	C14	1.432849
N4	C10	1.402957
N4	C13	1.379447
N5	C9	1.446539
N5	C14	1.332197
N5	H28	1.019171
N6	C12	1.378178
N6	C13	1.346350
N6	H39	1.011335
N7	C20	1.360614
N7	C13	1.301979
C8	C11	1.525061
C8	C9	1.521123
C8	H23	1.094996
C8	H22	1.093982
C9	H24	1.094006
C9	H25	1.092923
C10	C12	1.394129
C10	C15	1.385730
C11	C17	1.523211
C11	H27	1.094083
C11	H26	1.092426
C12	C16	1.381066
C15	C18	1.389368
C15	H29	1.076528
C16	C19	1.386754
C16	H30	1.081543
C17	H32	1.091432
C17	H31	1.090206
C17	H33	1.089961
C18	C19	1.390836
C18	H34	1.081350
C19	H35	1.081339
C21	H38	1.090818
C21	H36	1.090793
C21	H37	1.087057

Total SCF energy

	Value	Units
Total Energy	-989.18511315	Eh
Nuclear Repulsion	1674.20933426	Eh
Electronic Energy	-2663.39444741	Eh
One Electron Energy	-4670.78763291	Eh
Two Electron Energy	2007.39318549	Eh
Potential Energy	-1974.25228477	Eh
Kinetic Energy	985.06717161	Eh
Virial Ratio	2.00418037
Dispersion correction	-0.015420289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.64845	-23.37428	0.27417
y	-12.67603	13.31706	0.64104
z	0.18910	-0.15892	0.03018
μ [Debye]			1.77382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18511315	Eh
Final Single Point Energy	-989.20053344
Nuclear Repulsion	1674.20933426	Eh
Dispersion correction	-0.015420289	Eh

Report data

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