benomyl_CONF82_gas

Title:	benomyl_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251920
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_CONF82_gas
O	-0.321355	-2.444365	0.239128
O	2.332821	3.161103	0.273506
O	0.214737	3.793696	-0.059149
N	-0.735321	-0.209945	0.110875
N	1.414782	-1.016558	0.535734
N	-1.543430	1.812899	-0.145836
N	0.813961	1.570716	0.197537
C	3.036611	-2.462766	-0.655835
C	2.422526	-2.043090	0.675913
C	-2.120168	-0.337944	-0.076324
C	4.164674	-3.478738	-0.502709
C	-2.617831	0.954463	-0.235479
C	-0.402980	1.128391	0.062212
C	0.140111	-1.328410	0.295519
C	-2.975423	-1.427476	-0.116583
C	-3.959267	1.213323	-0.437887
C	3.712670	-4.829526	0.038609
C	-4.325601	-1.170659	-0.320097
C	-4.813818	0.121963	-0.478538
C	1.035771	2.911209	0.120808
C	2.729969	4.519654	0.212682
H	3.416572	-1.571708	-1.163612
H	2.250891	-2.875194	-1.295246
H	3.199920	-1.648448	1.334491
H	1.981270	-2.899635	1.184637
H	4.635807	-3.625101	-1.477716
H	4.944433	-3.064226	0.144683
H	1.680640	-0.034035	0.492110
H	-2.614287	-2.434508	0.002322
H	-4.325695	2.223704	-0.558597
H	2.918998	-5.254029	-0.578525
H	4.536974	-5.542678	0.052799
H	3.330618	-4.761042	1.057749
H	-5.012377	-2.005166	-0.355978
H	-5.871933	0.280573	-0.635117
H	2.494640	4.970197	-0.752414
H	2.262485	5.117000	0.996488
H	3.807562	4.521012	0.355499
H	-1.519362	2.821454	-0.217513

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	1.208920
O2	C21	1.416717
O2	C20	1.329700
O3	C20	1.218714
N4	C14	1.432284
N4	C10	1.403292
N4	C13	1.379841
N5	C9	1.445326
N5	C14	1.334069
N5	H28	1.018791
N6	C12	1.378146
N6	C13	1.346277
N6	H39	1.011385
N7	C20	1.360885
N7	C13	1.301887
C8	C11	1.525835
C8	C9	1.525379
C8	H23	1.093755
C8	H22	1.093706
C9	H24	1.092616
C9	H25	1.089576
C10	C12	1.394028
C10	C15	1.385699
C11	C17	1.523798
C11	H27	1.094971
C11	H26	1.092715
C12	C16	1.381097
C15	C18	1.389372
C15	H29	1.076416
C16	C19	1.386714
C16	H30	1.081531
C17	H31	1.091317
C17	H33	1.090550
C17	H32	1.090075
C18	C19	1.390802
C18	H34	1.081365
C19	H35	1.081333
C21	H36	1.090770
C21	H37	1.090741
C21	H38	1.087017

Total SCF energy

	Value	Units
Total Energy	-989.18571941	Eh
Nuclear Repulsion	1676.70766331	Eh
Electronic Energy	-2665.89338272	Eh
One Electron Energy	-4675.85130562	Eh
Two Electron Energy	2009.95792290	Eh
Potential Energy	-1974.25302523	Eh
Kinetic Energy	985.06730582	Eh
Virial Ratio	2.00418084
Dispersion correction	-0.015588786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.22804	-20.11628	0.11176
y	-15.40759	16.02184	0.61425
z	-1.23324	1.15552	-0.07771
μ [Debye]			1.59918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18571941	Eh
Final Single Point Energy	-989.20130819
Nuclear Repulsion	1676.70766331	Eh
Dispersion correction	-0.015588786	Eh

Report data

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