benomyl_CONF35_gas

Title:	benomyl_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251960
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_CONF35_gas
O	-0.663381	-2.753632	-0.441319
O	2.628971	2.474015	-0.135308
O	0.596930	3.344356	0.201139
N	-0.834187	-0.487191	-0.293681
N	1.201900	-1.506774	-0.792629
N	-1.398507	1.596799	0.092858
N	0.921125	1.090537	-0.221977
C	2.758536	-2.983210	0.448180
C	2.127466	-2.612559	-0.891331
C	-2.228093	-0.457395	-0.141635
C	3.429882	-1.819380	1.173608
C	-2.571192	0.872336	0.097951
C	-0.344441	0.793304	-0.142372
C	-0.088273	-1.693142	-0.507677
C	-3.208049	-1.434997	-0.201651
C	-3.877879	1.278253	0.285624
C	4.529670	-1.133409	0.373495
C	-4.523652	-1.029867	-0.014233
C	-4.857817	0.298873	0.225761
C	1.306373	2.381427	-0.031934
C	3.192889	3.760915	0.046557
H	3.492054	-3.775043	0.265947
H	1.989612	-3.418593	1.091227
H	1.610649	-3.474031	-1.312015
H	2.897081	-2.326150	-1.610108
H	2.677929	-1.079323	1.460652
H	3.847066	-2.195605	2.110756
H	1.561353	-0.555747	-0.721208
H	-2.964993	-2.468479	-0.380845
H	-4.124924	2.314921	0.469942
H	5.047167	-0.390500	0.979749
H	5.274467	-1.849901	0.021842
H	4.139192	-0.606267	-0.498033
H	-5.306800	-1.774346	-0.055696
H	-5.893871	0.574262	0.367318
H	4.266355	3.633636	-0.067045
H	2.834273	4.472673	-0.698108
H	2.981311	4.162002	1.038555
H	-1.254098	2.587082	0.239210

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	1.208218
O2	C21	1.416753
O2	C20	1.329859
O3	C20	1.218550
N4	C14	1.434050
N4	C10	1.402491
N4	C13	1.379280
N5	C9	1.445398
N5	C14	1.334345
N5	H28	1.019196
N6	C12	1.378428
N6	C13	1.346103
N6	H39	1.011402
N7	C20	1.360489
N7	C13	1.302437
C8	C11	1.526909
C8	C9	1.526408
C8	H22	1.094649
C8	H23	1.092846
C9	H25	1.091319
C9	H24	1.089132
C10	C12	1.394024
C10	C15	1.385504
C11	C17	1.523243
C11	H26	1.093395
C11	H27	1.092627
C12	C16	1.381094
C15	C18	1.389269
C15	H29	1.076695
C16	C19	1.386740
C16	H30	1.081520
C17	H32	1.091670
C17	H33	1.090831
C17	H31	1.089615
C18	C19	1.390976
C18	H34	1.081337
C19	H35	1.081335
C21	H37	1.090748
C21	H38	1.090732
C21	H36	1.086938

Total SCF energy

	Value	Units
Total Energy	-989.18534488	Eh
Nuclear Repulsion	1719.88313312	Eh
Electronic Energy	-2709.06847799	Eh
One Electron Energy	-4762.15473204	Eh
Two Electron Energy	2053.08625405	Eh
Potential Energy	-1974.25769428	Eh
Kinetic Energy	985.07234941	Eh
Virial Ratio	2.00417532
Dispersion correction	-0.017348726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.07629	-20.93224	0.14405
y	-6.15569	6.84424	0.68855
z	3.20350	-3.11651	0.08699
μ [Debye]			1.80167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18534488	Eh
Final Single Point Energy	-989.2026936
Nuclear Repulsion	1719.88313312	Eh
Dispersion correction	-0.017348726	Eh

Report data

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