benomyl_CONF9_gas

Title:	benomyl_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251914
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_CONF9_gas
O	-0.668201	-2.661770	-0.708698
O	2.541541	2.574662	0.059983
O	0.491720	3.380891	0.443690
N	-0.869086	-0.420420	-0.372680
N	1.186857	-1.370434	-0.933615
N	-1.470895	1.614946	0.180191
N	0.858686	1.174887	-0.159805
C	2.883549	-2.825504	0.133678
C	2.120735	-2.455998	-1.133933
C	-2.264700	-0.425958	-0.229305
C	3.754244	-1.696584	0.673888
C	-2.631274	0.873603	0.116997
C	-0.401678	0.851162	-0.113075
C	-0.104709	-1.593264	-0.680018
C	-3.228430	-1.410395	-0.377412
C	-3.945581	1.241641	0.328776
C	4.528953	-2.099055	1.920598
C	-4.551637	-1.043243	-0.166374
C	-4.909070	0.255229	0.181113
C	1.219797	2.452310	0.139802
C	3.080822	3.852371	0.348812
H	3.511248	-3.694517	-0.087572
H	2.170745	-3.149571	0.897913
H	1.576957	-3.318716	-1.515123
H	2.822631	-2.150617	-1.914264
H	4.456126	-1.378961	-0.104314
H	3.137620	-0.821843	0.899199
H	1.535059	-0.423635	-0.792109
H	-2.968143	-2.421394	-0.640532
H	-4.210494	2.255410	0.596859
H	3.854965	-2.388458	2.728574
H	5.186784	-2.947122	1.723451
H	5.148152	-1.280053	2.286954
H	-5.321993	-1.794235	-0.275444
H	-5.950340	0.501238	0.338006
H	2.853070	4.170810	1.366882
H	4.157483	3.752748	0.237092
H	2.716813	4.614503	-0.341426
H	-1.345658	2.592428	0.407175

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	1.208326
O2	C21	1.416611
O2	C20	1.329793
O3	C20	1.218485
N4	C14	1.433280
N4	C10	1.402970
N4	C13	1.379415
N5	C9	1.445927
N5	C14	1.334956
N5	H28	1.018674
N6	C12	1.378427
N6	C13	1.346327
N6	H39	1.011275
N7	C20	1.360873
N7	C13	1.302113
C8	C9	1.524880
C8	C11	1.524597
C8	H22	1.094596
C8	H23	1.094150
C9	H25	1.093084
C9	H24	1.088707
C10	C12	1.393973
C10	C15	1.385578
C11	C17	1.521986
C11	H26	1.095044
C11	H27	1.093692
C12	C16	1.381197
C15	C18	1.389322
C15	H29	1.076615
C16	C19	1.386767
C16	H30	1.081561
C17	H31	1.091256
C17	H32	1.091250
C17	H33	1.090132
C18	C19	1.390876
C18	H34	1.081357
C19	H35	1.081378
C21	H38	1.090769
C21	H36	1.090752
C21	H37	1.087017

Total SCF energy

	Value	Units
Total Energy	-989.18664702	Eh
Nuclear Repulsion	1701.83711091	Eh
Electronic Energy	-2691.02375793	Eh
One Electron Energy	-4726.05815271	Eh
Two Electron Energy	2035.03439478	Eh
Potential Energy	-1974.25303254	Eh
Kinetic Energy	985.06638552	Eh
Virial Ratio	2.00418272
Dispersion correction	-0.016245492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.70034	-21.55386	0.14648
y	-7.94875	8.62409	0.67534
z	5.54115	-5.44235	0.09879
μ [Debye]			1.77434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18664702	Eh
Final Single Point Energy	-989.20289251
Nuclear Repulsion	1701.83711091	Eh
Dispersion correction	-0.016245492	Eh

Report data

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