benomyl_CONF7_gas

Title:	benomyl_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251933
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_CONF7_gas
O	-0.902354	-2.730124	-0.648572
O	2.536756	2.347553	0.271634
O	0.513133	3.281247	0.455505
N	-0.992824	-0.487591	-0.270554
N	1.052751	-1.580807	-0.508413
N	-1.522126	1.602837	0.132403
N	0.798370	1.026596	0.007616
C	3.087347	-2.683468	0.317404
C	1.942702	-2.705838	-0.686877
C	-2.393892	-0.411662	-0.248818
C	4.018002	-1.482461	0.181619
C	-2.713372	0.920915	0.007107
C	-0.477707	0.769858	-0.032871
C	-0.274041	-1.709241	-0.495178
C	-3.397684	-1.350721	-0.425395
C	-4.017272	1.367537	0.096607
C	5.192749	-1.550285	1.147014
C	-4.710405	-0.904797	-0.336599
C	-5.020372	0.426692	-0.080585
C	1.207004	2.299343	0.259342
C	3.126840	3.610959	0.522066
H	3.667349	-3.601357	0.181927
H	2.676984	-2.725583	1.330614
H	1.366037	-3.622926	-0.581425
H	2.345901	-2.699977	-1.705491
H	4.391610	-1.430335	-0.845870
H	3.473950	-0.549251	0.353880
H	1.434079	-0.645280	-0.373252
H	-3.174819	-2.385195	-0.622493
H	-4.244839	2.405881	0.296112
H	4.852396	-1.570651	2.183471
H	5.792857	-2.446528	0.981157
H	5.849760	-0.688029	1.034521
H	-5.510944	-1.619240	-0.471025
H	-6.055134	0.734457	-0.018638
H	2.853338	4.001521	1.503089
H	4.201175	3.449177	0.487385
H	2.849464	4.347248	-0.233346
H	-1.362661	2.583729	0.318944

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	1.208515
O2	C21	1.416725
O2	C20	1.330682
O3	C20	1.218225
N4	C14	1.435108
N4	C10	1.403292
N4	C13	1.379499
N5	C9	1.445530
N5	C14	1.333059
N5	H28	1.019260
N6	C12	1.378326
N6	C13	1.346098
N6	H39	1.011126
N7	C20	1.360233
N7	C13	1.302277
C8	C11	1.525442
C8	C9	1.522922
C8	H22	1.094201
C8	H23	1.093968
C9	H25	1.095526
C9	H24	1.088445
C10	C12	1.394032
C10	C15	1.385861
C11	C17	1.522044
C11	H26	1.094547
C11	H27	1.093868
C12	C16	1.381172
C15	C18	1.389233
C15	H29	1.076407
C16	C19	1.386649
C16	H30	1.081549
C17	H32	1.091279
C17	H31	1.091099
C17	H33	1.089864
C18	C19	1.390858
C18	H34	1.081370
C19	H35	1.081337
C21	H36	1.090756
C21	H38	1.090737
C21	H37	1.087001

Total SCF energy

	Value	Units
Total Energy	-989.18615682	Eh
Nuclear Repulsion	1699.37547021	Eh
Electronic Energy	-2688.56162702	Eh
One Electron Energy	-4721.10803306	Eh
Two Electron Energy	2032.54640604	Eh
Potential Energy	-1974.25270982	Eh
Kinetic Energy	985.06655301	Eh
Virial Ratio	2.00418206
Dispersion correction	-0.016229655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.01221	-23.78818	0.22404
y	-6.41656	7.10341	0.68684
z	3.64776	-3.50707	0.14069
μ [Debye]			1.87084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18615682	Eh
Final Single Point Energy	-989.20238647
Nuclear Repulsion	1699.37547021	Eh
Dispersion correction	-0.016229655	Eh

Report data

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