benomyl_CONF28_gas

Title:	benomyl_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251968
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_CONF28_gas
O	-0.657634	-2.700613	0.382227
O	2.505636	2.620193	0.533309
O	0.491041	3.445132	0.023654
N	-0.864502	-0.438042	0.251041
N	1.146960	-1.425744	0.903608
N	-1.449615	1.642225	-0.124234
N	0.842895	1.186430	0.397969
C	2.846218	-2.863928	-0.186766
C	2.068939	-2.525690	1.080545
C	-2.238086	-0.439544	-0.034144
C	3.728319	-1.724459	-0.682661
C	-2.594652	0.888031	-0.265799
C	-0.399659	0.859347	0.187142
C	-0.112458	-1.629815	0.510580
C	-3.191283	-1.442944	-0.101831
C	-3.887589	1.266799	-0.569580
C	4.511056	-2.091223	-1.934983
C	-4.493178	-1.065326	-0.406426
C	-4.840438	0.261538	-0.637349
C	1.204072	2.494392	0.292888
C	3.042275	3.929464	0.465648
H	2.141438	-3.162266	-0.968300
H	3.465971	-3.742684	0.017328
H	2.760780	-2.245877	1.878455
H	1.516040	-3.396405	1.429989
H	3.117179	-0.840159	-0.883903
H	4.425100	-1.435391	0.110826
H	1.493904	-0.467970	0.888005
H	-2.938986	-2.475461	0.069189
H	-4.144209	2.302592	-0.745558
H	3.842514	-2.352490	-2.756747
H	5.136889	-1.264329	-2.270764
H	5.163551	-2.948003	-1.759053
H	-5.254549	-1.830891	-0.465880
H	-5.865060	0.514820	-0.872536
H	4.099945	3.829171	0.695636
H	2.930385	4.365353	-0.527957
H	2.578210	4.598629	1.191306
H	-1.322002	2.640319	-0.225622

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	1.208429
O2	C21	1.416598
O2	C20	1.329548
O3	C20	1.218526
N4	C14	1.432918
N4	C10	1.402878
N4	C13	1.379630
N5	C9	1.446110
N5	C14	1.335009
N5	H28	1.018796
N6	C12	1.378390
N6	C13	1.346202
N6	H39	1.011314
N7	C20	1.360976
N7	C13	1.302064
C8	C9	1.524679
C8	C11	1.523943
C8	H23	1.094514
C8	H22	1.093854
C9	H24	1.092520
C9	H25	1.089015
C10	C12	1.394008
C10	C15	1.385633
C11	C17	1.521678
C11	H27	1.094845
C11	H26	1.093607
C12	C16	1.381099
C15	C18	1.389354
C15	H29	1.076565
C16	C19	1.386746
C16	H30	1.081522
C17	H33	1.091225
C17	H31	1.091103
C17	H32	1.090032
C18	C19	1.390857
C18	H34	1.081347
C19	H35	1.081349
C21	H37	1.090766
C21	H38	1.090742
C21	H36	1.087023

Total SCF energy

	Value	Units
Total Energy	-989.18673934	Eh
Nuclear Repulsion	1701.27347782	Eh
Electronic Energy	-2690.46021716	Eh
One Electron Energy	-4724.93572170	Eh
Two Electron Energy	2034.47550453	Eh
Potential Energy	-1974.25739142	Eh
Kinetic Energy	985.07065208	Eh
Virial Ratio	2.00417847
Dispersion correction	-0.016204127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.52188	-21.38405	0.13783
y	-7.96995	8.64825	0.67830
z	-4.99151	4.96799	-0.02352
μ [Debye]			1.76034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18673934	Eh
Final Single Point Energy	-989.20294347
Nuclear Repulsion	1701.27347782	Eh
Dispersion correction	-0.016204127	Eh

Report data

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