benomyl_CONF89_gas

Title:	benomyl_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251915
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_CONF89_gas
O	-0.511592	-2.504635	0.165053
O	2.363793	2.985623	0.400519
O	0.280855	3.712602	0.039739
N	-0.832578	-0.252367	0.083422
N	1.275795	-1.156787	0.521395
N	-1.553232	1.807530	-0.136835
N	0.784729	1.460986	0.247700
C	2.808878	-2.706577	-0.662006
C	2.235004	-2.228235	0.667760
C	-2.217413	-0.319068	-0.132457
C	3.799661	-3.856612	-0.507870
C	-2.659446	0.996071	-0.267925
C	-0.445787	1.072151	0.075670
C	-0.006500	-1.409889	0.255178
C	-3.115376	-1.371324	-0.214017
C	-3.985327	1.314517	-0.487024
C	5.063789	-3.493003	0.261571
C	-4.450113	-1.054520	-0.434046
C	-4.882623	0.260438	-0.569074
C	1.061524	2.792970	0.213405
C	2.816821	4.327873	0.387817
H	3.293639	-1.866461	-1.169724
H	1.982656	-3.025289	-1.301674
H	3.027550	-1.854337	1.317331
H	1.764014	-3.062691	1.190374
H	3.301478	-4.700596	-0.020795
H	4.078012	-4.210004	-1.503623
H	1.581239	-0.185080	0.512098
H	-2.797810	-2.394940	-0.113359
H	-4.308064	2.341733	-0.588821
H	4.857695	-3.241461	1.302805
H	5.771419	-4.322175	0.268824
H	5.567493	-2.635993	-0.189893
H	-5.169424	-1.859100	-0.501705
H	-5.930504	0.465858	-0.739494
H	2.355823	4.921591	1.178182
H	3.889954	4.280852	0.554454
H	2.622663	4.815011	-0.568661
H	-1.487190	2.815849	-0.180422

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	1.209012
O2	C21	1.416697
O2	C20	1.329673
O3	C20	1.218740
N4	C14	1.432397
N4	C10	1.403147
N4	C13	1.379861
N5	C9	1.445512
N5	C14	1.333871
N5	H28	1.018625
N6	C12	1.378173
N6	C13	1.346245
N6	H39	1.011419
N7	C20	1.360872
N7	C13	1.301905
C8	C11	1.525775
C8	C9	1.525261
C8	H22	1.094790
C8	H23	1.092426
C9	H25	1.091455
C9	H24	1.090812
C10	C12	1.394036
C10	C15	1.385724
C11	C17	1.523900
C11	H26	1.094412
C11	H27	1.092652
C12	C16	1.381077
C15	C18	1.389353
C15	H29	1.076462
C16	C19	1.386706
C16	H30	1.081524
C17	H33	1.091789
C17	H31	1.090833
C17	H32	1.090100
C18	C19	1.390831
C18	H34	1.081358
C19	H35	1.081339
C21	H38	1.090803
C21	H36	1.090732
C21	H37	1.087011

Total SCF energy

	Value	Units
Total Energy	-989.18581534	Eh
Nuclear Repulsion	1675.49440865	Eh
Electronic Energy	-2664.68022399	Eh
One Electron Energy	-4673.40373433	Eh
Two Electron Energy	2008.72351034	Eh
Potential Energy	-1974.25252168	Eh
Kinetic Energy	985.06670635	Eh
Virial Ratio	2.00418155
Dispersion correction	-0.015536262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.54815	-22.41629	0.13186
y	-13.44777	14.04167	0.59390
z	-0.63418	0.58049	-0.05368
μ [Debye]			1.55234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18581534	Eh
Final Single Point Energy	-989.2013516
Nuclear Repulsion	1675.49440865	Eh
Dispersion correction	-0.015536262	Eh

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