benomyl_CONF91_octanol

Title:	benomyl_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251854
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_CONF91_octanol
O	-0.737506	-2.592409	0.054861
O	2.429201	2.705423	0.099071
O	0.377833	3.587168	-0.033234
N	-0.961280	-0.328586	-0.018514
N	1.137905	-1.336644	0.135247
N	-1.605152	1.764175	-0.103166
N	0.743235	1.301405	0.038528
C	3.473893	-1.938536	0.380616
C	2.052392	-2.457474	0.232348
C	-2.363459	-0.331555	-0.096359
C	4.502602	-3.044704	0.586548
C	-2.753356	1.005368	-0.148650
C	-0.519107	0.980725	-0.023990
C	-0.174404	-1.514242	0.059416
C	-3.317595	-1.337845	-0.124897
C	-4.076242	1.394737	-0.229746
C	4.636928	-4.001087	-0.590178
C	-4.650835	-0.952075	-0.206133
C	-5.028712	0.386690	-0.257830
C	1.105387	2.609540	0.028258
C	2.986302	4.014395	0.102027
H	3.513036	-1.255615	1.234577
H	3.741058	-1.349750	-0.503197
H	1.792586	-3.078933	1.093890
H	1.961354	-3.087345	-0.655917
H	5.471314	-2.577113	0.778707
H	4.255983	-3.608038	1.491651
H	1.490422	-0.380350	0.129422
H	-3.056424	-2.381731	-0.086126
H	-4.352204	2.439824	-0.268477
H	3.731640	-4.587437	-0.754959
H	4.855089	-3.464236	-1.515989
H	5.449733	-4.709692	-0.424319
H	-5.412122	-1.720248	-0.229740
H	-6.076829	0.646571	-0.320835
H	2.656529	4.596129	0.963776
H	4.063501	3.879262	0.159791
H	2.747601	4.560694	-0.811365
H	-1.537419	2.772648	-0.122462

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	1.216367
O2	C21	1.422596
O2	C20	1.329169
O3	C20	1.220194
N4	C14	1.425141
N4	C10	1.404341
N4	C13	1.381970
N5	C9	1.449819
N5	C14	1.326441
N5	H28	1.019216
N6	C12	1.377036
N6	C13	1.341475
N6	H39	1.010929
N7	C20	1.357379
N7	C13	1.303937
C8	C11	1.524552
C8	C9	1.520508
C8	H23	1.095067
C8	H22	1.094149
C9	H24	1.093602
C9	H25	1.092721
C10	C12	1.393599
C10	C15	1.387015
C11	C17	1.522300
C11	H27	1.094247
C11	H26	1.092689
C12	C16	1.381381
C15	C18	1.390305
C15	H29	1.076760
C16	C19	1.387136
C16	H30	1.081602
C17	H32	1.092213
C17	H31	1.091103
C17	H33	1.091001
C18	C19	1.392033
C18	H34	1.081760
C19	H35	1.081692
C21	H36	1.090769
C21	H38	1.090736
C21	H37	1.087178

Solvation input


CPCM Dielectric	-0.02505485Eh
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	-989.20710325	Eh
Nuclear Repulsion	1673.85554926	Eh
Electronic Energy	-2663.06265250	Eh
One Electron Energy	-4670.44838900	Eh
Two Electron Energy	2007.38573650	Eh
Potential Energy	-1974.23774605	Eh
Kinetic Energy	985.03064280	Eh
Virial Ratio	2.00423993
Dispersion correction	-0.015480668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.79005	-23.55010	0.23995
y	-12.60209	13.65363	1.05154
z	0.18840	-0.15930	0.02911
μ [Debye]			2.74252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20710325	Eh
Final Single Point Energy	-989.22258391
CPCM Dielectric	-0.02505485	Eh
Nuclear Repulsion	1673.85554926	Eh
Dispersion correction	-0.015480668	Eh

Report data

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