benomyl_CONF69_gas

Title:	benomyl_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251934
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_CONF69_gas
O	-0.486837	-2.650686	-0.751657
O	2.559051	2.699474	-0.027414
O	0.487569	3.437133	0.376475
N	-0.745908	-0.426616	-0.342145
N	1.342881	-1.320421	-0.885932
N	-1.410560	1.595404	0.186975
N	0.925686	1.235023	-0.193352
C	2.800210	-3.138183	0.038541
C	2.268767	-2.391799	-1.182377
C	-2.137732	-0.479737	-0.171611
C	3.830158	-2.393791	0.885141
C	-2.543893	0.811552	0.161388
C	-0.320377	0.865716	-0.114886
C	0.050370	-1.570500	-0.672846
C	-3.068330	-1.500919	-0.278349
C	-3.865306	1.136011	0.397880
C	3.321886	-1.165107	1.630994
C	-4.398687	-1.177868	-0.041596
C	-4.795433	0.113127	0.290594
C	1.244102	2.529943	0.077521
C	3.055016	4.001181	0.231295
H	3.262539	-4.059693	-0.327107
H	1.956431	-3.454989	0.657582
H	1.776578	-3.098471	-1.850782
H	3.097772	-1.953945	-1.742551
H	4.230947	-3.101090	1.616077
H	4.679285	-2.112371	0.253824
H	1.671677	-0.368486	-0.742198
H	-2.778234	-2.506098	-0.531952
H	-4.160335	2.144368	0.654574
H	2.415534	-1.390426	2.195669
H	4.071116	-0.815120	2.341907
H	3.096542	-0.326169	0.974144
H	-5.143289	-1.958223	-0.118615
H	-5.841026	0.324394	0.467753
H	4.132319	3.940368	0.100342
H	2.649158	4.737777	-0.463259
H	2.834327	4.326674	1.248703
H	-1.316487	2.580888	0.393809

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	1.208968
O2	C21	1.416811
O2	C20	1.329979
O3	C20	1.218487
N4	C14	1.432443
N4	C10	1.403238
N4	C13	1.379437
N5	C9	1.446719
N5	C14	1.333615
N5	H28	1.017323
N6	C12	1.378232
N6	C13	1.346129
N6	H39	1.011340
N7	C20	1.360727
N7	C13	1.302005
C8	C11	1.526972
C8	C9	1.526487
C8	H22	1.093905
C8	H23	1.093408
C9	H25	1.092136
C9	H24	1.090138
C10	C12	1.394017
C10	C15	1.385719
C11	C17	1.524566
C11	H27	1.094886
C11	H26	1.093239
C12	C16	1.381063
C15	C18	1.389339
C15	H29	1.076501
C16	C19	1.386700
C16	H30	1.081535
C17	H31	1.091375
C17	H32	1.090520
C17	H33	1.089059
C18	C19	1.390836
C18	H34	1.081350
C19	H35	1.081334
C21	H38	1.090765
C21	H37	1.090734
C21	H36	1.086935

Total SCF energy

	Value	Units
Total Energy	-989.18389950	Eh
Nuclear Repulsion	1719.47663227	Eh
Electronic Energy	-2708.66053177	Eh
One Electron Energy	-4761.39696462	Eh
Two Electron Energy	2052.73643285	Eh
Potential Energy	-1974.25298218	Eh
Kinetic Energy	985.06908268	Eh
Virial Ratio	2.00417719
Dispersion correction	-0.017339974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.89757	-18.77382	0.12375
y	-7.26198	7.89711	0.63512
z	5.00423	-4.87241	0.13182
μ [Debye]			1.67850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.1838995	Eh
Final Single Point Energy	-989.20123947
Nuclear Repulsion	1719.47663227	Eh
Dispersion correction	-0.017339974	Eh

Report data

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