benomyl_CONF39_gas

Title:	benomyl_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251956
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_CONF39_gas
O	-0.718561	-2.796927	-0.065558
O	2.581032	2.393931	0.548581
O	0.570711	3.321710	0.233035
N	-0.884914	-0.532060	0.103452
N	1.118047	-1.624926	0.578900
N	-1.432313	1.589171	-0.006172
N	0.869242	1.027951	0.350524
C	2.834891	-2.856897	-0.712952
C	2.042167	-2.736212	0.585510
C	-2.269226	-0.472856	-0.112654
C	3.572785	-1.585204	-1.125316
C	-2.602257	0.879455	-0.173957
C	-0.390166	0.754095	0.163726
C	-0.150443	-1.761305	0.187787
C	-3.249478	-1.443312	-0.243468
C	-3.898991	1.315557	-0.363329
C	4.552655	-1.062918	-0.082543
C	-4.555000	-1.008042	-0.433511
C	-4.879261	0.343313	-0.493232
C	1.265307	2.329456	0.364989
C	3.157411	3.687421	0.583513
H	2.154913	-3.158296	-1.513790
H	3.551757	-3.675503	-0.593589
H	2.715942	-2.596098	1.432886
H	1.489770	-3.655468	0.773514
H	4.110137	-1.787921	-2.054853
H	2.850619	-0.800446	-1.366471
H	1.477832	-0.675123	0.665240
H	-3.014139	-2.493227	-0.205177
H	-4.138835	2.369258	-0.406383
H	5.260029	-1.835477	0.225233
H	5.128812	-0.225489	-0.475498
H	4.047634	-0.699875	0.813943
H	-5.337926	-1.746439	-0.539018
H	-5.907732	0.642075	-0.642374
H	4.221887	3.533940	0.741491
H	3.007189	4.226386	-0.352839
H	2.756050	4.291201	1.398456
H	-1.283826	2.589468	-0.002887

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	1.208079
O2	C21	1.416527
O2	C20	1.330036
O3	C20	1.218377
N4	C14	1.434435
N4	C10	1.402329
N4	C13	1.379349
N5	C9	1.445337
N5	C14	1.334405
N5	H28	1.019326
N6	C12	1.378629
N6	C13	1.346212
N6	H39	1.011263
N7	C20	1.360512
N7	C13	1.302305
C8	C11	1.527002
C8	C9	1.526100
C8	H23	1.094651
C8	H22	1.092956
C9	H24	1.091628
C9	H25	1.088816
C10	C12	1.394063
C10	C15	1.385565
C11	C17	1.523254
C11	H27	1.093400
C11	H26	1.092648
C12	C16	1.381147
C15	C18	1.389231
C15	H29	1.076649
C16	C19	1.386745
C16	H30	1.081510
C17	H31	1.091765
C17	H33	1.091116
C17	H32	1.089797
C18	C19	1.390997
C18	H34	1.081358
C19	H35	1.081321
C21	H37	1.090782
C21	H38	1.090767
C21	H36	1.087025

Total SCF energy

	Value	Units
Total Energy	-989.18514189	Eh
Nuclear Repulsion	1719.91402657	Eh
Electronic Energy	-2709.09916846	Eh
One Electron Energy	-4762.21623704	Eh
Two Electron Energy	2053.11706858	Eh
Potential Energy	-1974.25486355	Eh
Kinetic Energy	985.06972166	Eh
Virial Ratio	2.00417780
Dispersion correction	-0.017389625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.53932	-21.38800	0.15131
y	-5.52978	6.22537	0.69559
z	-2.03957	2.08103	0.04146
μ [Debye]			1.81246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18514189	Eh
Final Single Point Energy	-989.20253151
Nuclear Repulsion	1719.91402657	Eh
Dispersion correction	-0.017389625	Eh

Report data

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