benomyl_CONF20_gas

Title:	benomyl_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251976
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_CONF20_gas
O	-0.856579	-2.723707	-0.638043
O	2.544191	2.390571	0.227177
O	0.512540	3.298750	0.442348
N	-0.963839	-0.475669	-0.303117
N	1.084003	-1.539567	-0.632082
N	-1.505792	1.606331	0.125429
N	0.817515	1.054170	-0.041821
C	3.032592	-2.732090	0.290359
C	1.987199	-2.653101	-0.815095
C	-2.365083	-0.413291	-0.256020
C	3.962890	-1.525152	0.354477
C	-2.692467	0.914445	0.014472
C	-0.456592	0.784796	-0.064336
C	-0.237555	-1.690781	-0.537566
C	-3.363134	-1.359392	-0.427243
C	-3.998741	1.349368	0.124398
C	5.036789	-1.674696	1.422277
C	-4.678301	-0.925261	-0.317973
C	-4.996104	0.401488	-0.047192
C	1.215319	2.327269	0.225718
C	3.120551	3.656799	0.495148
H	3.628203	-3.635170	0.124326
H	2.529199	-2.867539	1.252149
H	1.401543	-3.569573	-0.849992
H	2.484990	-2.555273	-1.785403
H	4.436511	-1.383299	-0.622195
H	3.393353	-0.611935	0.549670
H	1.457688	-0.600118	-0.503767
H	-3.134392	-2.390719	-0.634098
H	-4.232106	2.384395	0.334147
H	5.692788	-0.804792	1.451585
H	4.595202	-1.786519	2.413692
H	5.659754	-2.551849	1.239818
H	-5.474587	-1.645294	-0.447682
H	-6.032510	0.700069	0.030289
H	2.824454	4.403701	-0.242405
H	2.853359	4.024594	1.486671
H	4.196406	3.510356	0.445294
H	-1.350691	2.586419	0.320693

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	1.208397
O2	C21	1.416804
O2	C20	1.330380
O3	C20	1.218443
N4	C14	1.434905
N4	C10	1.403422
N4	C13	1.379525
N5	C9	1.445412
N5	C14	1.333535
N5	H28	1.019151
N6	C12	1.378120
N6	C13	1.346013
N6	H39	1.011314
N7	C20	1.360370
N7	C13	1.302466
C8	C11	1.525210
C8	C9	1.523520
C8	H22	1.094474
C8	H23	1.093979
C9	H25	1.094926
C9	H24	1.088178
C10	C12	1.393998
C10	C15	1.385832
C11	C17	1.521782
C11	H26	1.094681
C11	H27	1.093818
C12	C16	1.381157
C15	C18	1.389271
C15	H29	1.076451
C16	C19	1.386597
C16	H30	1.081543
C17	H33	1.091226
C17	H32	1.091058
C17	H31	1.089920
C18	C19	1.390893
C18	H34	1.081362
C19	H35	1.081338
C21	H37	1.090772
C21	H36	1.090651
C21	H38	1.086920

Total SCF energy

	Value	Units
Total Energy	-989.18630720	Eh
Nuclear Repulsion	1699.99417772	Eh
Electronic Energy	-2689.18048492	Eh
One Electron Energy	-4722.35353266	Eh
Two Electron Energy	2033.17304774	Eh
Potential Energy	-1974.25438729	Eh
Kinetic Energy	985.06808009	Eh
Virial Ratio	2.00418065
Dispersion correction	-0.016220907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.46812	-23.26099	0.20713
y	-6.74121	7.42884	0.68763
z	4.35141	-4.24191	0.10950
μ [Debye]			1.84649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.1863072	Eh
Final Single Point Energy	-989.20252811
Nuclear Repulsion	1699.99417772	Eh
Dispersion correction	-0.016220907	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License