benomyl_CONF38_gas

Title:	benomyl_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251957
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_CONF38_gas
O	-0.670609	-2.762753	-0.387799
O	2.638285	2.457642	-0.243075
O	0.613917	3.346851	0.096170
N	-0.834911	-0.493006	-0.286094
N	1.194156	-1.527515	-0.781624
N	-1.390685	1.601325	0.056088
N	0.923796	1.081692	-0.275116
C	2.773542	-2.973473	0.465471
C	2.117142	-2.636016	-0.870603
C	-2.226678	-0.456373	-0.118432
C	3.461569	-1.793405	1.147925
C	-2.564820	0.879575	0.092771
C	-0.341113	0.789713	-0.172178
C	-0.093766	-1.705230	-0.481703
C	-3.208885	-1.433201	-0.143520
C	-3.868815	1.292224	0.285159
C	4.548989	-1.133043	0.310146
C	-4.521709	-1.021276	0.048614
C	-4.851052	0.313486	0.259891
C	1.316264	2.375256	-0.121892
C	3.212718	3.744855	-0.102556
H	3.501519	-3.771886	0.289954
H	2.015909	-3.389616	1.134212
H	1.592441	-3.507074	-1.260543
H	2.873700	-2.367846	-1.609998
H	2.717297	-1.043213	1.428525
H	3.894495	-2.146087	2.086999
H	1.555214	-0.575465	-0.736504
H	-2.969634	-2.471201	-0.300474
H	-4.112231	2.333554	0.446793
H	5.285310	-1.861418	-0.035134
H	4.144539	-0.628173	-0.568209
H	5.079364	-0.375995	0.887076
H	-5.306317	-1.765257	0.033811
H	-5.885102	0.594173	0.405889
H	4.283943	3.606963	-0.225214
H	2.850380	4.438800	-0.862187
H	3.015908	4.174229	0.880652
H	-1.240462	2.594387	0.176121

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	1.208272
O2	C21	1.416558
O2	C20	1.330117
O3	C20	1.218540
N4	C14	1.434241
N4	C10	1.402308
N4	C13	1.379196
N5	C9	1.445197
N5	C14	1.334271
N5	H28	1.019214
N6	C12	1.378717
N6	C13	1.346262
N6	H39	1.011507
N7	C20	1.360447
N7	C13	1.302245
C8	C11	1.526986
C8	C9	1.526379
C8	H22	1.094632
C8	H23	1.092885
C9	H25	1.091330
C9	H24	1.089085
C10	C12	1.394168
C10	C15	1.385479
C11	C17	1.523297
C11	H26	1.093373
C11	H27	1.092552
C12	C16	1.381193
C15	C18	1.389282
C15	H29	1.076717
C16	C19	1.386851
C16	H30	1.081548
C17	H31	1.091750
C17	H32	1.090863
C17	H33	1.089618
C18	C19	1.390933
C18	H34	1.081359
C19	H35	1.081370
C21	H37	1.090820
C21	H38	1.090777
C21	H36	1.087006

Total SCF energy

	Value	Units
Total Energy	-989.18530633	Eh
Nuclear Repulsion	1719.57455366	Eh
Electronic Energy	-2708.75985999	Eh
One Electron Energy	-4761.53644685	Eh
Two Electron Energy	2052.77658685	Eh
Potential Energy	-1974.25530452	Eh
Kinetic Energy	985.06999819	Eh
Virial Ratio	2.00417768
Dispersion correction	-0.017340736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17699	-21.02716	0.14983
y	-6.11757	6.80826	0.69069
z	3.02652	-2.95762	0.06890
μ [Debye]			1.80495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18530633	Eh
Final Single Point Energy	-989.20264707
Nuclear Repulsion	1719.57455366	Eh
Dispersion correction	-0.017340736	Eh

Report data

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