benomyl_CONF82_octanol

Title:	benomyl_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251859
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_octanol
O	-0.562548	-2.517522	0.310709
O	2.392306	2.907215	0.139402
O	0.320696	3.675625	-0.205623
N	-0.867059	-0.272593	0.147141
N	1.241809	-1.167475	0.578303
N	-1.580821	1.771882	-0.187373
N	0.768004	1.430292	0.144851
C	3.210449	-2.216265	-0.455886
C	2.243068	-2.203282	0.721633
C	-2.260851	-0.343065	-0.014598
C	4.363834	-3.197512	-0.276086
C	-2.695020	0.964027	-0.225568
C	-0.474076	1.048150	0.037184
C	-0.041961	-1.419064	0.348504
C	-3.176473	-1.384893	0.010277
C	-4.023198	1.288592	-0.422904
C	3.938568	-4.658467	-0.230202
C	-4.514991	-1.064663	-0.186712
C	-4.936190	0.244693	-0.401325
C	1.079531	2.744448	0.008815
C	2.897539	4.231794	0.019180
H	3.617413	-1.209197	-0.587631
H	2.660843	-2.451145	-1.372777
H	2.791802	-2.022690	1.649606
H	1.742243	-3.162750	0.832880
H	5.067368	-3.056992	-1.100446
H	4.916596	-2.946899	0.634892
H	1.544056	-0.194717	0.535154
H	-2.882792	-2.407768	0.173746
H	-4.331921	2.312417	-0.585542
H	3.372574	-4.935151	-1.122333
H	4.807072	-5.316836	-0.177499
H	3.315261	-4.883384	0.636866
H	-5.245825	-1.862116	-0.172047
H	-5.986925	0.452978	-0.551944
H	2.693452	4.657119	-0.964162
H	2.493722	4.893027	0.786974
H	3.973676	4.153294	0.152559
H	-1.550173	2.775041	-0.307643

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	1.216162
O2	C21	1.422752
O2	C20	1.329257
O3	C20	1.220207
N4	C14	1.426790
N4	C10	1.404914
N4	C13	1.382349
N5	C9	1.447743
N5	C14	1.328221
N5	H28	1.019546
N6	C12	1.376782
N6	C13	1.341305
N6	H39	1.010808
N7	C20	1.357410
N7	C13	1.303989
C8	C11	1.524949
C8	C9	1.523990
C8	H23	1.094497
C8	H22	1.094149
C9	H24	1.093095
C9	H25	1.088017
C10	C12	1.393377
C10	C15	1.387223
C11	C17	1.522283
C11	H27	1.094639
C11	H26	1.092829
C12	C16	1.381427
C15	C18	1.390317
C15	H29	1.076682
C16	C19	1.386991
C16	H30	1.081656
C17	H31	1.092154
C17	H33	1.091286
C17	H32	1.091113
C18	C19	1.392078
C18	H34	1.081788
C19	H35	1.081718
C21	H37	1.090782
C21	H36	1.090649
C21	H38	1.087209

Solvation input


CPCM Dielectric	-0.02501484Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.20698268	Eh
Nuclear Repulsion	1675.11696875	Eh
Electronic Energy	-2664.32395142	Eh
One Electron Energy	-4673.03040753	Eh
Two Electron Energy	2008.70645611	Eh
Potential Energy	-1974.23801305	Eh
Kinetic Energy	985.03103037	Eh
Virial Ratio	2.00423941
Dispersion correction	-0.015520141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.68038	-21.49934	0.18104
y	-14.35609	15.38957	1.03348
z	-1.38434	1.31318	-0.07116
μ [Debye]			2.67303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20698268	Eh
Final Single Point Energy	-989.22250282
CPCM Dielectric	-0.02501484	Eh
Nuclear Repulsion	1675.11696875	Eh
Dispersion correction	-0.015520141	Eh

Report data

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