benomyl_CONF64_octanol

Title:	benomyl_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251867
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_CONF64_octanol
O	-0.744445	-2.559418	0.408041
O	2.416193	2.748716	0.213423
O	0.387445	3.581014	-0.226447
N	-0.958587	-0.308996	0.185856
N	1.099046	-1.270453	0.708617
N	-1.582656	1.752198	-0.219365
N	0.739224	1.331643	0.198474
C	3.087451	-2.386383	-0.216486
C	2.056899	-2.338343	0.903538
C	-2.348022	-0.331011	-0.019668
C	4.133911	-3.470124	0.005319
C	-2.725228	0.985991	-0.274683
C	-0.512371	0.993019	0.058634
C	-0.184680	-1.480416	0.439735
C	-3.302964	-1.336970	-0.001030
C	-4.033211	1.355109	-0.521900
C	5.183910	-3.499798	-1.094906
C	-4.621481	-0.971709	-0.248049
C	-4.985610	0.346938	-0.505560
C	1.103852	2.629336	0.037917
C	2.972548	4.050932	0.077281
H	3.582427	-1.412639	-0.293812
H	2.576101	-2.552950	-1.169357
H	2.556587	-2.181344	1.862640
H	1.525509	-3.285921	0.975544
H	4.623772	-3.313121	0.971196
H	3.642142	-4.445520	0.068267
H	1.438339	-0.310706	0.656324
H	-3.053876	-2.365998	0.194627
H	-4.297003	2.385622	-0.717637
H	4.732898	-3.686177	-2.071539
H	5.720632	-2.550993	-1.157039
H	5.923023	-4.283019	-0.920540
H	-5.382252	-1.740686	-0.239032
H	-6.022404	0.590651	-0.694527
H	2.821084	4.455007	-0.924531
H	2.563299	4.747101	0.810421
H	4.039263	3.939204	0.254493
H	-1.509007	2.750207	-0.361394

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	1.215971
O2	C21	1.422615
O2	C20	1.329396
O3	C20	1.220171
N4	C14	1.426749
N4	C10	1.404726
N4	C13	1.382222
N5	C9	1.447710
N5	C14	1.328283
N5	H28	1.019298
N6	C12	1.376809
N6	C13	1.341323
N6	H39	1.010751
N7	C20	1.357475
N7	C13	1.304113
C8	C9	1.522760
C8	C11	1.522751
C8	H22	1.095061
C8	H23	1.094160
C9	H24	1.092801
C9	H25	1.088790
C10	C12	1.393489
C10	C15	1.387161
C11	C17	1.521142
C11	H26	1.094318
C11	H27	1.094165
C12	C16	1.381370
C15	C18	1.390295
C15	H29	1.076673
C16	C19	1.386989
C16	H30	1.081599
C17	H32	1.091862
C17	H31	1.091770
C17	H33	1.090929
C18	C19	1.392024
C18	H34	1.081748
C19	H35	1.081687
C21	H36	1.090800
C21	H37	1.090702
C21	H38	1.087092

Solvation input


CPCM Dielectric	-0.02500794Eh
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	-989.20822115	Eh
Nuclear Repulsion	1670.28666456	Eh
Electronic Energy	-2659.49488571	Eh
One Electron Energy	-4663.32885169	Eh
Two Electron Energy	2003.83396598	Eh
Potential Energy	-1974.24327228	Eh
Kinetic Energy	985.03505113	Eh
Virial Ratio	2.00423657
Dispersion correction	-0.015215923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.01141	-23.82039	0.19102
y	-12.52481	13.52828	1.00346
z	-2.54245	2.48092	-0.06153
μ [Debye]			2.60111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20822115	Eh
Final Single Point Energy	-989.22343707
CPCM Dielectric	-0.02500794	Eh
Nuclear Repulsion	1670.28666456	Eh
Dispersion correction	-0.015215923	Eh

Report data

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