benomyl_CONF22_octanol

Title:	benomyl_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251900
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF22_octanol
O	-0.651611	-2.672113	0.667597
O	2.536518	2.597353	0.269459
O	0.527247	3.416959	-0.273119
N	-0.860488	-0.431989	0.349784
N	1.171705	-1.363163	1.006136
N	-1.460770	1.601263	-0.205445
N	0.845738	1.197813	0.307639
C	3.326089	-2.294710	0.287003
C	2.139162	-2.417294	1.233501
C	-2.242393	-0.462792	0.102303
C	2.958595	-2.429841	-1.184672
C	-2.605157	0.836445	-0.247256
C	-0.403264	0.857517	0.152609
C	-0.097361	-1.590200	0.685795
C	-3.201903	-1.462909	0.156231
C	-3.903374	1.192570	-0.556956
C	4.164239	-2.293482	-2.102074
C	-4.510631	-1.110589	-0.153380
C	-4.860450	0.189917	-0.505493
C	1.227284	2.478870	0.070934
C	3.110171	3.882285	0.061079
H	4.050536	-3.067143	0.560683
H	3.828514	-1.336173	0.456900
H	2.485333	-2.366573	2.268501
H	1.650705	-3.382532	1.108929
H	2.476931	-3.398203	-1.350998
H	2.218722	-1.670386	-1.452543
H	1.508305	-0.403830	0.925718
H	-2.963541	-2.478028	0.424666
H	-4.156523	2.209065	-0.826372
H	4.640795	-1.317497	-1.988477
H	4.918643	-3.053605	-1.889328
H	3.880423	-2.397889	-3.150296
H	-5.274914	-1.875305	-0.118493
H	-5.889838	0.423741	-0.741489
H	2.975907	4.226301	-0.965262
H	2.700381	4.626638	0.745074
H	4.173201	3.769678	0.258664
H	-1.378531	2.587358	-0.410701

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	1.215755
O2	C21	1.422515
O2	C20	1.329490
O3	C20	1.220014
N4	C14	1.427137
N4	C10	1.404228
N4	C13	1.382302
N5	C9	1.448744
N5	C14	1.328417
N5	H28	1.019846
N6	C12	1.377068
N6	C13	1.341521
N6	H39	1.010582
N7	C20	1.357466
N7	C13	1.303780
C8	C9	1.523050
C8	C11	1.522872
C8	H23	1.095486
C8	H22	1.093790
C9	H24	1.092535
C9	H25	1.088941
C10	C12	1.393487
C10	C15	1.387012
C11	C17	1.521117
C11	H26	1.094253
C11	H27	1.093590
C12	C16	1.381342
C15	C18	1.390236
C15	H29	1.076727
C16	C19	1.387067
C16	H30	1.081634
C17	H31	1.092042
C17	H32	1.091867
C17	H33	1.090973
C18	C19	1.392003
C18	H34	1.081728
C19	H35	1.081669
C21	H37	1.090797
C21	H36	1.090756
C21	H38	1.087085

Solvation input


CPCM Dielectric	-0.02485267Eh
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	-989.20737181	Eh
Nuclear Repulsion	1702.95563311	Eh
Electronic Energy	-2692.16300492	Eh
One Electron Energy	-4728.70324423	Eh
Two Electron Energy	2036.54023931	Eh
Potential Energy	-1974.24395229	Eh
Kinetic Energy	985.03658048	Eh
Virial Ratio	2.00423415
Dispersion correction	-0.016265750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.67365	-20.50028	0.17337
y	-8.47509	9.49144	1.01635
z	-5.79529	5.65960	-0.13569
μ [Debye]			2.64326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20737181	Eh
CPCM Dielectric	-0.02485267	Eh
Nuclear Repulsion	1702.95563311	Eh
Dispersion correction	-0.016265750	Eh

Report data

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