benomyl_CONF4_gas

Title:	benomyl_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251955
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_CONF4_gas
O	-0.828202	-2.710893	-0.659126
O	2.537867	2.421555	0.199030
O	0.503003	3.311003	0.460958
N	-0.953551	-0.465333	-0.315364
N	1.097232	-1.502499	-0.706901
N	-1.507811	1.604931	0.152785
N	0.817644	1.075980	-0.059886
C	3.004018	-2.745076	0.246340
C	2.009082	-2.607222	-0.899660
C	-2.354083	-0.417237	-0.244723
C	3.932885	-1.546548	0.408711
C	-2.689740	0.903344	0.049985
C	-0.454337	0.796361	-0.066428
C	-0.219136	-1.670851	-0.572546
C	-3.345885	-1.370172	-0.413995
C	-3.998055	1.324064	0.186890
C	4.956017	-1.748533	1.517131
C	-4.663218	-0.950256	-0.277951
C	-4.989204	0.369275	0.017142
C	1.209925	2.348161	0.220569
C	3.110764	3.687373	0.474600
H	3.604132	-3.642041	0.063894
H	2.457979	-2.924116	1.177229
H	1.426440	-3.519671	-1.008656
H	2.549570	-2.459072	-1.839857
H	4.451872	-1.362862	-0.537518
H	3.355526	-0.641328	0.617593
H	1.463908	-0.561085	-0.572477
H	-3.111369	-2.396478	-0.638779
H	-4.237398	2.353735	0.415391
H	5.583773	-2.620169	1.324657
H	5.612922	-0.884282	1.614737
H	4.469107	-1.901798	2.481438
H	-5.454465	-1.676200	-0.405608
H	-6.027031	0.656617	0.115377
H	4.186763	3.546787	0.411184
H	2.803255	4.441273	-0.251214
H	2.852904	4.042957	1.473067
H	-1.358010	2.583636	0.358847

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	1.208365
O2	C21	1.416490
O2	C20	1.330143
O3	C20	1.218438
N4	C14	1.434846
N4	C10	1.403137
N4	C13	1.379513
N5	C9	1.445351
N5	C14	1.333873
N5	H28	1.019206
N6	C12	1.378314
N6	C13	1.345974
N6	H39	1.011319
N7	C20	1.360509
N7	C13	1.302369
C8	C11	1.525001
C8	C9	1.523882
C8	H22	1.094518
C8	H23	1.093969
C9	H25	1.094553
C9	H24	1.088079
C10	C12	1.394078
C10	C15	1.385788
C11	C17	1.521904
C11	H26	1.094732
C11	H27	1.093800
C12	C16	1.381100
C15	C18	1.389318
C15	H29	1.076489
C16	C19	1.386655
C16	H30	1.081536
C17	H31	1.091271
C17	H33	1.091082
C17	H32	1.089945
C18	C19	1.390866
C18	H34	1.081371
C19	H35	1.081342
C21	H38	1.090811
C21	H37	1.090749
C21	H36	1.086996

Total SCF energy

	Value	Units
Total Energy	-989.18629928	Eh
Nuclear Repulsion	1700.20239796	Eh
Electronic Energy	-2689.38869724	Eh
One Electron Energy	-4722.77339259	Eh
Two Electron Energy	2033.38469534	Eh
Potential Energy	-1974.25439556	Eh
Kinetic Energy	985.06809628	Eh
Virial Ratio	2.00418063
Dispersion correction	-0.016220452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.21678	-23.02035	0.19643
y	-6.93716	7.62347	0.68630
z	4.52121	-4.41287	0.10834
μ [Debye]			1.83527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18629928	Eh
Final Single Point Energy	-989.20251973
Nuclear Repulsion	1700.20239796	Eh
Dispersion correction	-0.016220452	Eh

Report data

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