benomyl_CONF85_gas

Title:	benomyl_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251917
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF85_gas
O	-0.717682	-2.730383	-0.724344
O	2.554384	2.454437	0.213356
O	0.502421	3.305101	0.464478
N	-0.883279	-0.506045	-0.257419
N	1.194895	-1.537814	-0.535665
N	-1.474609	1.561105	0.175125
N	0.861231	1.065959	-0.008576
C	3.536299	-2.260018	-0.720982
C	2.068576	-2.652177	-0.839272
C	-2.285107	-0.478591	-0.206780
C	4.096514	-2.187713	0.698143
C	-2.644277	0.840033	0.068302
C	-0.405939	0.765995	-0.020779
C	-0.128078	-1.693513	-0.528095
C	-3.259181	-1.450545	-0.370523
C	-3.960566	1.240710	0.188180
C	3.493880	-1.113911	1.595195
C	-4.584319	-1.050735	-0.250815
C	-4.934261	0.267344	0.022601
C	1.227603	2.351778	0.241131
C	3.098699	3.738753	0.462003
H	3.704216	-1.310096	-1.240095
H	4.112751	-3.003670	-1.276289
H	1.850558	-3.489785	-0.171140
H	1.865475	-3.006418	-1.853547
H	3.980426	-3.166228	1.173954
H	5.174232	-2.020758	0.622497
H	1.569893	-0.603274	-0.381663
H	-3.005015	-2.474798	-0.583049
H	-4.219232	2.269033	0.401155
H	4.036069	-1.057169	2.539533
H	3.538479	-0.126733	1.131977
H	2.450438	-1.315657	1.834303
H	-5.362628	-1.791009	-0.375630
H	-5.977482	0.538983	0.107428
H	4.177557	3.621412	0.400304
H	2.773412	4.469632	-0.279412
H	2.833307	4.109120	1.452977
H	-1.343022	2.545177	0.367386

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	1.208820
O2	C21	1.416888
O2	C20	1.331036
O3	C20	1.218441
N4	C14	1.433065
N4	C10	1.403011
N4	C13	1.379108
N5	C9	1.448206
N5	C14	1.332125
N5	H28	1.018678
N6	C12	1.378216
N6	C13	1.346341
N6	H39	1.011275
N7	C20	1.360115
N7	C13	1.302247
C8	C11	1.527411
C8	C9	1.523808
C8	H22	1.095457
C8	H23	1.092557
C9	H24	1.093398
C9	H25	1.093385
C10	C12	1.394074
C10	C15	1.385758
C11	C17	1.523457
C11	H26	1.094241
C11	H27	1.093194
C12	C16	1.381133
C15	C18	1.389305
C15	H29	1.076504
C16	C19	1.386701
C16	H30	1.081533
C17	H32	1.091366
C17	H31	1.090396
C17	H33	1.089332
C18	C19	1.390880
C18	H34	1.081365
C19	H35	1.081339
C21	H37	1.090730
C21	H38	1.090703
C21	H36	1.086973

Total SCF energy

	Value	Units
Total Energy	-989.18371522	Eh
Nuclear Repulsion	1717.23618462	Eh
Electronic Energy	-2706.41989984	Eh
One Electron Energy	-4756.87314043	Eh
Two Electron Energy	2050.45324059	Eh
Potential Energy	-1974.24839983	Eh
Kinetic Energy	985.06468461	Eh
Virial Ratio	2.00418148
Dispersion correction	-0.017314210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.86209	-20.62336	0.23873
y	-5.78692	6.46667	0.67975
z	3.71805	-3.59404	0.12401
μ [Debye]			1.85817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18371522	Eh
Nuclear Repulsion	1717.23618462	Eh
Dispersion correction	-0.017314210	Eh

Report data

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