benomyl_CONF29_gas

Title:	benomyl_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251967
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_CONF29_gas
O	-0.744011	-2.671628	0.667148
O	2.491940	2.608117	0.289936
O	0.463690	3.423882	-0.178843
N	-0.907620	-0.431452	0.299676
N	1.145840	-1.419976	0.796654
N	-1.492134	1.632772	-0.158156
N	0.817894	1.181375	0.281297
C	3.364959	-2.320553	0.295262
C	2.064779	-2.502679	1.066885
C	-2.294347	-0.431229	0.085850
C	3.190683	-2.345272	-1.217812
C	-2.649323	0.885506	-0.203442
C	-0.435700	0.855369	0.143811
C	-0.159024	-1.616105	0.605675
C	-3.259093	-1.425733	0.115871
C	-3.951241	1.261498	-0.470274
C	4.512252	-2.206010	-1.958752
C	-4.569747	-1.050895	-0.151506
C	-4.915158	0.265115	-0.440002
C	1.181176	2.480815	0.105647
C	3.033040	3.908691	0.142638
H	4.050581	-3.116435	0.600579
H	3.844211	-1.382353	0.596451
H	2.273857	-2.555892	2.139746
H	1.589235	-3.443350	0.790778
H	2.700766	-3.279238	-1.509107
H	2.515728	-1.542049	-1.523158
H	1.497118	-0.465237	0.720366
H	-3.008643	-2.449317	0.335307
H	-4.207234	2.288439	-0.692911
H	5.198303	-3.016343	-1.706556
H	4.367054	-2.223028	-3.038855
H	5.008543	-1.266716	-1.709267
H	-5.339825	-1.809825	-0.133958
H	-5.946886	0.516990	-0.643366
H	4.098390	3.811009	0.335536
H	2.884711	4.300802	-0.864407
H	2.602153	4.613381	0.855096
H	-1.359107	2.623137	-0.315034

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	1.208353
O2	C21	1.416326
O2	C20	1.329763
O3	C20	1.218645
N4	C14	1.434376
N4	C10	1.403116
N4	C13	1.379460
N5	C9	1.445586
N5	C14	1.333270
N5	H28	1.020168
N6	C12	1.378239
N6	C13	1.345954
N6	H39	1.011499
N7	C20	1.360651
N7	C13	1.302567
C8	C11	1.523278
C8	C9	1.522839
C8	H23	1.095726
C8	H22	1.093949
C9	H24	1.094338
C9	H25	1.089605
C10	C12	1.394091
C10	C15	1.385884
C11	C17	1.521490
C11	H26	1.094150
C11	H27	1.092688
C12	C16	1.381144
C15	C18	1.389175
C15	H29	1.076384
C16	C19	1.386662
C16	H30	1.081530
C17	H31	1.091287
C17	H33	1.091247
C17	H32	1.089952
C18	C19	1.390835
C18	H34	1.081343
C19	H35	1.081324
C21	H37	1.090822
C21	H38	1.090802
C21	H36	1.087070

Total SCF energy

	Value	Units
Total Energy	-989.18610897	Eh
Nuclear Repulsion	1697.91354618	Eh
Electronic Energy	-2687.09965515	Eh
One Electron Energy	-4718.20548454	Eh
Two Electron Energy	2031.10582939	Eh
Potential Energy	-1974.25839792	Eh
Kinetic Energy	985.07228895	Eh
Virial Ratio	2.00417616
Dispersion correction	-0.015966531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.76926	-21.57754	0.19172
y	-8.27976	8.92929	0.64953
z	-5.45488	5.31469	-0.14019
μ [Debye]			1.75788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18610897	Eh
Final Single Point Energy	-989.2020755
Nuclear Repulsion	1697.91354618	Eh
Dispersion correction	-0.015966531	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License