benomyl_CONF67_gas

Title:	benomyl_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251935
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_CONF67_gas
O	-0.566014	-2.613252	0.764445
O	2.496265	2.753749	0.267197
O	0.457972	3.475773	-0.299711
N	-0.809441	-0.387177	0.356860
N	1.251047	-1.279690	1.001151
N	-1.441877	1.628605	-0.232495
N	0.866564	1.275425	0.298381
C	2.703130	-3.035966	0.012189
C	2.177862	-2.357043	1.272625
C	-2.187566	-0.444500	0.099193
C	3.456248	-2.095321	-0.919348
C	-2.573367	0.842577	-0.271899
C	-0.371591	0.903794	0.144081
C	-0.029129	-1.531145	0.721453
C	-3.121135	-1.466700	0.158248
C	-3.877316	1.160668	-0.597476
C	3.957471	-2.793736	-2.174947
C	-4.434009	-1.149791	-0.167483
C	-4.810317	0.136293	-0.539961
C	1.195839	2.573829	0.056580
C	2.999634	4.061274	0.056679
H	1.867308	-3.500850	-0.517582
H	3.362315	-3.854509	0.318188
H	3.006389	-1.926947	1.838711
H	1.695992	-3.089617	1.920289
H	2.809468	-1.260627	-1.203433
H	4.302483	-1.652884	-0.383880
H	1.587545	-0.327374	0.870191
H	-2.845690	-2.468048	0.441482
H	-4.157472	2.165036	-0.884619
H	4.638314	-3.610996	-1.931272
H	3.130427	-3.216861	-2.747233
H	4.491431	-2.104666	-2.829394
H	-5.180799	-1.930914	-0.129524
H	-5.842381	0.342680	-0.787959
H	2.532285	4.789923	0.720334
H	4.063341	4.008851	0.274270
H	2.858966	4.391361	-0.973352
H	-1.337237	2.612585	-0.441189

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	1.208739
O2	C21	1.416799
O2	C20	1.329601
O3	C20	1.218562
N4	C14	1.431949
N4	C10	1.403177
N4	C13	1.379708
N5	C9	1.446850
N5	C14	1.334283
N5	H28	1.018473
N6	C12	1.378282
N6	C13	1.346355
N6	H39	1.011296
N7	C20	1.361155
N7	C13	1.301901
C8	C9	1.524973
C8	C11	1.523076
C8	H23	1.094611
C8	H22	1.093331
C9	H24	1.091738
C9	H25	1.090106
C10	C12	1.393958
C10	C15	1.385616
C11	C17	1.521689
C11	H27	1.094801
C11	H26	1.093500
C12	C16	1.381110
C15	C18	1.389306
C15	H29	1.076471
C16	C19	1.386774
C16	H30	1.081524
C17	H31	1.091256
C17	H32	1.091122
C17	H33	1.090060
C18	C19	1.390813
C18	H34	1.081337
C19	H35	1.081321
C21	H36	1.090771
C21	H38	1.090738
C21	H37	1.086999

Total SCF energy

	Value	Units
Total Energy	-989.18681211	Eh
Nuclear Repulsion	1700.39918432	Eh
Electronic Energy	-2689.58599643	Eh
One Electron Energy	-4723.20408682	Eh
Two Electron Energy	2033.61809039	Eh
Potential Energy	-1974.25907430	Eh
Kinetic Energy	985.07226219	Eh
Virial Ratio	2.00417690
Dispersion correction	-0.016145540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.80986	-19.69103	0.11884
y	-10.03646	10.68765	0.65119
z	-5.98982	5.84412	-0.14571
μ [Debye]			1.72281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18681211	Eh
Final Single Point Energy	-989.20295765
Nuclear Repulsion	1700.39918432	Eh
Dispersion correction	-0.016145540	Eh

Report data

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