benomyl_CONF70_octanol

Title:	benomyl_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251862
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_CONF70_octanol
O	-0.629008	-2.524485	0.364811
O	2.393102	2.848344	0.315945
O	0.384549	3.629735	-0.284897
N	-0.909328	-0.276657	0.188775
N	1.154282	-1.187016	0.781300
N	-1.571201	1.762544	-0.265400
N	0.747088	1.401147	0.231232
C	3.026168	-2.440917	-0.234827
C	2.128219	-2.239309	0.978914
C	-2.292659	-0.334506	-0.045054
C	4.083877	-3.510322	0.003143
C	-2.694945	0.968656	-0.330655
C	-0.490853	1.033846	0.054274
C	-0.108734	-1.428511	0.447315
C	-3.224024	-1.361779	-0.017466
C	-4.007172	1.301441	-0.606039
C	5.028135	-3.673305	-1.177973
C	-4.546698	-1.032656	-0.290954
C	-4.936124	0.271486	-0.583064
C	1.097736	2.700461	0.055395
C	2.942419	4.153021	0.175270
H	3.513633	-1.492262	-0.481985
H	2.412206	-2.711044	-1.099489
H	2.733429	-1.969711	1.846727
H	1.610953	-3.164094	1.231334
H	4.662542	-3.258849	0.897487
H	3.595098	-4.465847	0.216120
H	1.473616	-0.220232	0.741432
H	-2.954042	-2.379864	0.206220
H	-4.293569	2.320983	-0.826163
H	5.561945	-2.744681	-1.389970
H	5.776077	-4.444271	-0.987080
H	4.489378	-3.956417	-2.084400
H	-5.290079	-1.818332	-0.274499
H	-5.975191	0.487298	-0.792425
H	2.888417	4.506767	-0.855291
H	2.452375	4.875942	0.828242
H	3.987087	4.069164	0.464300
H	-1.520170	2.759252	-0.424204

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	1.215998
O2	C21	1.422575
O2	C20	1.329560
O3	C20	1.219830
N4	C14	1.426380
N4	C10	1.404146
N4	C13	1.382255
N5	C9	1.447386
N5	C14	1.328561
N5	H28	1.018938
N6	C12	1.377431
N6	C13	1.341769
N6	H39	1.010569
N7	C20	1.357236
N7	C13	1.303350
C8	C9	1.523196
C8	C11	1.522828
C8	H22	1.094831
C8	H23	1.094330
C9	H24	1.091816
C9	H25	1.089269
C10	C12	1.393425
C10	C15	1.386900
C11	C17	1.520928
C11	H26	1.094506
C11	H27	1.094208
C12	C16	1.381493
C15	C18	1.390174
C15	H29	1.076765
C16	C19	1.387187
C16	H30	1.081639
C17	H31	1.091897
C17	H33	1.091797
C17	H32	1.090984
C18	C19	1.392037
C18	H34	1.081745
C19	H35	1.081696
C21	H36	1.090921
C21	H37	1.090473
C21	H38	1.087153

Solvation input


CPCM Dielectric	-0.02533329Eh
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	-989.20834033	Eh
Nuclear Repulsion	1670.70092004	Eh
Electronic Energy	-2659.90926037	Eh
One Electron Energy	-4664.18336590	Eh
Two Electron Energy	2004.27410553	Eh
Potential Energy	-1974.24214593	Eh
Kinetic Energy	985.03380560	Eh
Virial Ratio	2.00423796
Dispersion correction	-0.015286672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.38832	-23.25181	0.13651
y	-13.05809	14.06582	1.00774
z	-2.46966	2.48603	0.01637
μ [Debye]			2.58519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20834033	Eh
Final Single Point Energy	-989.223627
CPCM Dielectric	-0.02533329	Eh
Nuclear Repulsion	1670.70092004	Eh
Dispersion correction	-0.015286672	Eh

Report data

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