benomyl_CONF90_gas

Title:	benomyl_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397183
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF90_gas
O	-0.499860	-2.497007	0.176848
O	2.362888	2.997521	0.432449
O	0.283697	3.722749	0.046149
N	-0.822008	-0.245886	0.069724
N	1.285585	-1.144723	0.524355
N	-1.546347	1.812594	-0.152586
N	0.789191	1.471141	0.251171
C	2.812378	-2.713848	-0.639959
C	2.244604	-2.214540	0.684615
C	-2.204716	-0.315926	-0.159080
C	3.799122	-3.865545	-0.474536
C	-2.649075	0.998347	-0.295866
C	-0.438686	1.079709	0.067974
C	0.004041	-1.400891	0.257381
C	-3.098290	-1.370733	-0.254345
C	-3.973571	1.313305	-0.528030
C	5.068636	-3.499137	0.284654
C	-4.431524	-1.057412	-0.488092
C	-4.866616	0.256638	-0.623129
C	1.063637	2.803907	0.225684
C	2.813379	4.340642	0.438387
H	3.298271	-1.882819	-1.160746
H	1.982652	-3.037748	-1.272117
H	3.039712	-1.830682	1.324843
H	1.775735	-3.040262	1.222379
H	3.299272	-4.700956	0.025130
H	4.071332	-4.232840	-1.466891
H	1.589781	-0.172578	0.512786
H	-2.778280	-2.393528	-0.153461
H	-4.298767	2.339718	-0.630328
H	5.772497	-4.331303	0.297992
H	5.574036	-2.650159	-0.179228
H	4.869026	-3.234559	1.323644
H	-5.147456	-1.863993	-0.566781
H	-5.913178	0.459523	-0.804239
H	2.330099	4.930034	1.218793
H	3.881839	4.294883	0.633620
H	2.644374	4.831897	-0.520949
H	-1.484181	2.821142	-0.194849

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	1.209079
O2	C21	1.416669
O2	C20	1.329771
O3	C20	1.218528
N4	C10	1.403260
N4	C14	1.432344
N4	C13	1.379906
N5	H28	1.018693
N5	C9	1.445652
N5	C14	1.333886
N6	C13	1.346358
N6	C12	1.378237
N6	H39	1.011346
N7	C20	1.360969
N7	C13	1.301715
C8	C11	1.525593
C8	H23	1.092236
C8	H22	1.094495
C8	C9	1.525179
C9	H24	1.090612
C9	H25	1.091258
C10	C15	1.385701
C10	C12	1.394087
C11	H26	1.094270
C11	H27	1.092599
C11	C17	1.523906
C12	C16	1.381082
C15	C18	1.389360
C15	H29	1.076426
C16	H30	1.081546
C16	C19	1.386765
C17	H32	1.091503
C17	H31	1.089999
C17	H33	1.090571
C18	C19	1.390779
C18	H34	1.081353
C19	H35	1.081321
C21	H38	1.090972
C21	H36	1.090860
C21	H37	1.087114

Total SCF energy

	Value	Units
Total Energy	-989.18581758	Eh
Nuclear Repulsion	1675.36257500	Eh
Electronic Energy	-2664.54839258	Eh
One Electron Energy	-4673.14126843	Eh
Two Electron Energy	2008.59287586	Eh
Potential Energy	-1974.25334976	Eh
Kinetic Energy	985.06753218	Eh
Virial Ratio	2.00418071
Dispersion correction	-0.015539163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51881	-22.38971	0.12909
y	-13.50311	14.09766	0.59456
z	-0.45357	0.39487	-0.05870
μ [Debye]			1.55364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18581758	Eh
Final Single Point Energy	-989.20135674
Nuclear Repulsion	1675.362575	Eh
Dispersion correction	-0.015539163	Eh

Report data

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