benomyl_CONF70_gas

Title:	benomyl_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251932
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_CONF70_gas
O	-0.477283	-2.470976	0.376833
O	2.336867	3.053683	0.368545
O	0.261898	3.733583	-0.110546
N	-0.822038	-0.230306	0.172105
N	1.272348	-1.079184	0.759304
N	-1.550967	1.802251	-0.213609
N	0.774065	1.507613	0.276025
C	2.988797	-2.546634	-0.267612
C	2.246328	-2.120379	0.993407
C	-2.198103	-0.325752	-0.087010
C	4.043003	-3.608180	0.017904
C	-2.645342	0.972530	-0.327167
C	-0.446106	1.094572	0.088319
C	0.009387	-1.366245	0.438512
C	-3.083920	-1.390563	-0.126101
C	-3.965240	1.261006	-0.613801
C	4.824131	-4.012192	-1.223884
C	-4.412735	-1.103707	-0.412972
C	-4.850412	0.194320	-0.653770
C	1.042753	2.835834	0.152940
C	2.780845	4.395268	0.269192
H	3.461452	-1.670494	-0.722797
H	2.267444	-2.926039	-0.996647
H	2.956238	-1.742199	1.732345
H	1.748224	-2.978832	1.444611
H	4.737294	-3.238350	0.779201
H	3.562147	-4.490168	0.451425
H	1.566078	-0.105088	0.705383
H	-2.760632	-2.401271	0.054935
H	-4.293280	2.275024	-0.797943
H	5.344575	-3.157345	-1.658722
H	5.572287	-4.771402	-0.995565
H	4.165082	-4.419823	-1.991762
H	-5.123174	-1.918108	-0.449642
H	-5.893089	0.376855	-0.874710
H	2.611785	4.807746	-0.726345
H	2.292539	5.042146	0.999153
H	3.848886	4.370580	0.469960
H	-1.493124	2.805935	-0.323232

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	1.208752
O2	C21	1.416629
O2	C20	1.329915
O3	C20	1.218652
N4	C14	1.432689
N4	C10	1.403498
N4	C13	1.379727
N5	C9	1.444828
N5	C14	1.334310
N5	H28	1.018846
N6	C12	1.378038
N6	C13	1.346361
N6	H39	1.011308
N7	C20	1.360704
N7	C13	1.301789
C8	C9	1.524179
C8	C11	1.523072
C8	H22	1.094631
C8	H23	1.093522
C9	H24	1.092255
C9	H25	1.090245
C10	C12	1.393999
C10	C15	1.385649
C11	C17	1.521652
C11	H26	1.094709
C11	H27	1.094105
C12	C16	1.381126
C15	C18	1.389363
C15	H29	1.076485
C16	C19	1.386703
C16	H30	1.081550
C17	H31	1.091196
C17	H33	1.090938
C17	H32	1.090077
C18	C19	1.390834
C18	H34	1.081350
C19	H35	1.081346
C21	H36	1.090786
C21	H37	1.090751
C21	H38	1.087028

Total SCF energy

	Value	Units
Total Energy	-989.18698358	Eh
Nuclear Repulsion	1670.55164673	Eh
Electronic Energy	-2659.73863031	Eh
One Electron Energy	-4663.50588425	Eh
Two Electron Energy	2003.76725393	Eh
Potential Energy	-1974.25645504	Eh
Kinetic Energy	985.06947146	Eh
Virial Ratio	2.00417992
Dispersion correction	-0.015247630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.49178	-22.36589	0.12588
y	-14.01613	14.62642	0.61030
z	-2.71260	2.66026	-0.05234
μ [Debye]			1.58948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18698358	Eh
Final Single Point Energy	-989.20223121
Nuclear Repulsion	1670.55164673	Eh
Dispersion correction	-0.015247630	Eh

Report data

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