benomyl_CONF41_gas

Title:	benomyl_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251953
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_CONF41_gas
O	-0.575011	-2.614687	-0.780095
O	2.514516	2.690444	0.040062
O	0.449201	3.437435	0.457365
N	-0.824022	-0.386998	-0.384142
N	1.252897	-1.283318	-0.961283
N	-1.468869	1.627732	0.195106
N	0.867245	1.246793	-0.168552
C	2.789921	-2.944100	0.060826
C	2.192034	-2.354321	-1.211879
C	-2.217906	-0.427013	-0.229224
C	3.585190	-1.938667	0.884295
C	-2.611849	0.859856	0.134277
C	-0.384588	0.892489	-0.114972
C	-0.035171	-1.535011	-0.719328
C	-3.159391	-1.432524	-0.378505
C	-3.932360	1.194234	0.361974
C	4.180723	-2.554469	2.142172
C	-4.488851	-1.099184	-0.150987
C	-4.873581	0.186780	0.213092
C	1.198143	2.531133	0.136617
C	3.022762	3.978624	0.338389
H	3.439849	-3.777375	-0.224825
H	1.987755	-3.376586	0.665519
H	1.695712	-3.132450	-1.790668
H	2.985255	-1.945230	-1.841200
H	4.387150	-1.519236	0.268076
H	2.945425	-1.096064	1.161052
H	1.588077	-0.335853	-0.795410
H	-2.877777	-2.434058	-0.655379
H	-4.218398	2.198650	0.643010
H	4.746941	-1.821173	2.716511
H	3.401351	-2.952299	2.793932
H	4.856377	-3.376623	1.900507
H	-5.242212	-1.867117	-0.260579
H	-5.918788	0.406394	0.382182
H	2.796284	4.279381	1.362097
H	4.100537	3.908664	0.215792
H	2.632419	4.738625	-0.339632
H	-1.362510	2.605389	0.431494

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	1.208644
O2	C21	1.416588
O2	C20	1.329489
O3	C20	1.218678
N4	C14	1.432679
N4	C10	1.403037
N4	C13	1.379363
N5	C9	1.446314
N5	C14	1.334545
N5	H28	1.018602
N6	C12	1.378309
N6	C13	1.346253
N6	H39	1.011437
N7	C20	1.360937
N7	C13	1.302109
C8	C9	1.524823
C8	C11	1.523630
C8	H22	1.094692
C8	H23	1.093695
C9	H25	1.092062
C9	H24	1.089411
C10	C12	1.394043
C10	C15	1.385544
C11	C17	1.521882
C11	H26	1.094892
C11	H27	1.093560
C12	C16	1.381088
C15	C18	1.389368
C15	H29	1.076585
C16	C19	1.386732
C16	H30	1.081504
C17	H33	1.091260
C17	H32	1.091091
C17	H31	1.090042
C18	C19	1.390782
C18	H34	1.081334
C19	H35	1.081332
C21	H36	1.090745
C21	H38	1.090725
C21	H37	1.086979

Total SCF energy

	Value	Units
Total Energy	-989.18687935	Eh
Nuclear Repulsion	1700.26868215	Eh
Electronic Energy	-2689.45556150	Eh
One Electron Energy	-4722.93436336	Eh
Two Electron Energy	2033.47880186	Eh
Potential Energy	-1974.25782657	Eh
Kinetic Energy	985.07094722	Eh
Virial Ratio	2.00417831
Dispersion correction	-0.016156743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.56018	-20.43726	0.12292
y	-9.30350	9.96496	0.66146
z	6.13468	-6.01544	0.11924
μ [Debye]			1.73673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18687935	Eh
Final Single Point Energy	-989.20303609
Nuclear Repulsion	1700.26868215	Eh
Dispersion correction	-0.016156743	Eh

Report data

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