benomyl_CONF11_gas

Title:	benomyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251986
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF11_gas
O	-0.367473	-2.565150	0.696824
O	2.478805	2.920381	0.116672
O	0.377900	3.586983	-0.256672
N	-0.697121	-0.347718	0.318408
N	1.429801	-1.177288	0.798399
N	-1.442417	1.664930	-0.135753
N	0.909074	1.381401	0.211811
C	3.527836	-2.202096	0.010643
C	2.430872	-2.183528	1.070642
C	-2.088051	-0.447230	0.157070
C	3.041040	-2.487745	-1.406172
C	-2.545196	0.838526	-0.127870
C	-0.322665	0.967420	0.131480
C	0.140825	-1.470254	0.620662
C	-2.979335	-1.505802	0.231737
C	-3.879466	1.121187	-0.344900
C	2.373668	-3.846863	-1.570798
C	-4.322535	-1.225001	0.014307
C	-4.769970	0.061018	-0.268666
C	1.172712	2.699763	0.000392
C	2.918384	4.252576	-0.080959
H	4.263919	-2.955977	0.306438
H	4.056123	-1.243801	0.025494
H	2.876672	-1.985336	2.049308
H	1.939355	-3.151532	1.142988
H	2.354005	-1.698600	-1.722749
H	3.898471	-2.421308	-2.080585
H	1.713439	-0.205084	0.676392
H	-2.650493	-2.507661	0.447884
H	-4.213466	2.126211	-0.564161
H	1.444030	-3.918906	-1.006461
H	2.131013	-4.037742	-2.616235
H	3.029804	-4.652698	-1.235640
H	-5.036562	-2.035333	0.067523
H	-5.823986	0.238961	-0.431801
H	2.677978	4.617230	-1.080394
H	2.486893	4.937365	0.650100
H	3.998110	4.230823	0.042130
H	-1.387618	2.660539	-0.304959

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	1.209531
O2	C21	1.416697
O2	C20	1.329689
O3	C20	1.218592
N4	C14	1.433038
N4	C10	1.403787
N4	C13	1.380126
N5	C9	1.445261
N5	C14	1.333746
N5	H28	1.020057
N6	C12	1.378088
N6	C13	1.346023
N6	H39	1.011371
N7	C20	1.360985
N7	C13	1.301927
C8	C9	1.525540
C8	C11	1.525100
C8	H22	1.094372
C8	H23	1.094366
C9	H24	1.093529
C9	H25	1.088051
C10	C12	1.394038
C10	C15	1.385834
C11	C17	1.523052
C11	H26	1.093155
C11	H27	1.092902
C12	C16	1.381042
C15	C18	1.389356
C15	H29	1.076373
C16	C19	1.386639
C16	H30	1.081529
C17	H33	1.091886
C17	H32	1.090071
C17	H31	1.089905
C18	C19	1.390725
C18	H34	1.081344
C19	H35	1.081308
C21	H36	1.090705
C21	H37	1.090673
C21	H38	1.086937

Total SCF energy

	Value	Units
Total Energy	-989.18581690	Eh
Nuclear Repulsion	1709.31314084	Eh
Electronic Energy	-2698.49895773	Eh
One Electron Energy	-4741.05361911	Eh
Two Electron Energy	2042.55466138	Eh
Potential Energy	-1974.25462511	Eh
Kinetic Energy	985.06880821	Eh
Virial Ratio	2.00417941
Dispersion correction	-0.016690669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.88250	-16.77485	0.10765
y	-11.60788	12.28063	0.67275
z	-5.33994	5.21344	-0.12650
μ [Debye]			1.76134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.1858169	Eh
Nuclear Repulsion	1709.31314084	Eh
Dispersion correction	-0.016690669	Eh

Report data

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