benomyl_CONF1_gas

Title:	benomyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251988
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_CONF1_gas
O	-0.353174	-2.548309	-0.731241
O	2.461013	2.950985	-0.118377
O	0.362340	3.594123	0.304406
N	-0.691696	-0.339587	-0.315202
N	1.439524	-1.152991	-0.806605
N	-1.446711	1.660821	0.174934
N	0.902984	1.399468	-0.202826
C	3.512538	-2.222445	-0.004241
C	2.443796	-2.152843	-1.091041
C	-2.080558	-0.451282	-0.143181
C	2.990380	-2.565236	1.387122
C	-2.543642	0.826616	0.165902
C	-0.324512	0.975442	-0.113058
C	0.151126	-1.452999	-0.635973
C	-2.965347	-1.514620	-0.227285
C	-3.877766	1.096398	0.400004
C	2.317921	-3.928510	1.479778
C	-4.308299	-1.246781	0.007061
C	-4.761660	0.031340	0.315305
C	1.159141	2.717780	0.018522
C	2.892493	4.285429	0.082341
H	4.046591	-1.268052	0.034549
H	4.251772	-2.968127	-0.313023
H	1.949932	-3.114180	-1.216685
H	2.916088	-1.916251	-2.048325
H	3.830640	-2.527886	2.084984
H	2.296572	-1.788230	1.718615
H	1.719012	-0.181161	-0.673333
H	-2.631739	-2.510320	-0.463354
H	-4.217031	2.095257	0.638522
H	2.046612	-4.159862	2.509908
H	1.404173	-3.976900	0.887764
H	2.982958	-4.721440	1.131569
H	-5.017385	-2.060961	-0.053271
H	-5.815256	0.199257	0.491316
H	2.430006	4.974500	-0.625452
H	2.680820	4.634811	1.093723
H	3.967849	4.277150	-0.076151
H	-1.398629	2.653728	0.360492

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	1.209586
O2	C21	1.416758
O2	C20	1.329660
O3	C20	1.218441
N4	C14	1.432805
N4	C10	1.403925
N4	C13	1.380213
N5	C9	1.445396
N5	C14	1.333825
N5	H28	1.019965
N6	C12	1.378128
N6	C13	1.346111
N6	H39	1.011241
N7	C20	1.361087
N7	C13	1.301769
C8	C9	1.525840
C8	C11	1.525138
C8	H23	1.094466
C8	H22	1.094341
C9	H25	1.093356
C9	H24	1.088052
C10	C12	1.393916
C10	C15	1.385862
C11	C17	1.522926
C11	H27	1.093158
C11	H26	1.092906
C12	C16	1.381113
C15	C18	1.389308
C15	H29	1.076309
C16	C19	1.386647
C16	H30	1.081532
C17	H33	1.091907
C17	H31	1.090092
C17	H32	1.089843
C18	C19	1.390735
C18	H34	1.081357
C19	H35	1.081314
C21	H37	1.090764
C21	H36	1.090726
C21	H38	1.087004

Total SCF energy

	Value	Units
Total Energy	-989.18584061	Eh
Nuclear Repulsion	1709.13450083	Eh
Electronic Energy	-2698.32034144	Eh
One Electron Energy	-4740.70208900	Eh
Two Electron Energy	2042.38174756	Eh
Potential Energy	-1974.25430176	Eh
Kinetic Energy	985.06846115	Eh
Virial Ratio	2.00417979
Dispersion correction	-0.016693628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.68432	-16.58446	0.09986
y	-11.88682	12.55508	0.66826
z	5.10448	-4.96660	0.13788
μ [Debye]			1.75284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18584061	Eh
Final Single Point Energy	-989.20253424
Nuclear Repulsion	1709.13450083	Eh
Dispersion correction	-0.016693628	Eh

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