benomyl_CONF30_water

Title:	benomyl_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397163
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF30_water
O	-0.713776	-2.737745	0.470590
O	2.562608	2.486328	0.316498
O	0.565522	3.359734	-0.189179
N	-0.895549	-0.479288	0.305381
N	1.099318	-1.472372	0.984229
N	-1.457950	1.587602	-0.163255
N	0.842647	1.117757	0.327989
C	3.329013	-2.253650	0.335530
C	2.061898	-2.550048	1.123012
C	-2.279124	-0.473350	0.059298
C	3.115564	-2.176535	-1.170205
C	-2.616437	0.845736	-0.233275
C	-0.415417	0.810192	0.160619
C	-0.152938	-1.662416	0.585660
C	-3.260049	-1.453878	0.078043
C	-3.907431	1.243836	-0.519719
C	4.397638	-1.852079	-1.920785
C	-4.562268	-1.060365	-0.208939
C	-4.885847	0.261310	-0.504662
C	1.248479	2.396291	0.126267
C	3.161350	3.765354	0.133714
H	4.053649	-3.039530	0.565008
H	3.771276	-1.319363	0.697742
H	2.305679	-2.683294	2.179008
H	1.611530	-3.480898	0.781179
H	2.708897	-3.127877	-1.525655
H	2.363394	-1.417917	-1.402543
H	1.453624	-0.517938	0.934307
H	-3.046768	-2.484858	0.302560
H	-4.138034	2.276192	-0.742733
H	4.227284	-1.800826	-2.996639
H	4.805256	-0.889342	-1.606858
H	5.165958	-2.606856	-1.744335
H	-5.342593	-1.808928	-0.201284
H	-5.910736	0.527338	-0.723627
H	2.768340	4.500487	0.836145
H	4.221897	3.625969	0.324014
H	3.028966	4.132376	-0.884139
H	-1.357996	2.579770	-0.327849

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	1.218242
O2	C20	1.330875
O2	C21	1.424012
O3	C20	1.222358
N4	C14	1.424717
N4	C10	1.405301
N4	C13	1.383561
N5	C14	1.327825
N5	H28	1.019298
N5	C9	1.451622
N6	C12	1.377447
N6	C13	1.340200
N6	H39	1.010683
N7	C20	1.356481
N7	C13	1.305884
C8	H22	1.093327
C8	C9	1.521039
C8	C11	1.522743
C8	H23	1.095302
C9	H24	1.091930
C9	H25	1.089111
C10	C15	1.387083
C10	C12	1.392612
C11	C17	1.520643
C11	H26	1.093972
C11	H27	1.093271
C12	C16	1.381014
C15	H29	1.076483
C15	C18	1.390318
C16	C19	1.386680
C16	H30	1.081051
C17	H31	1.090463
C17	H33	1.091393
C17	H32	1.091588
C18	C19	1.392473
C18	H34	1.081347
C19	H35	1.081256
C21	H38	1.090071
C21	H36	1.090086
C21	H37	1.086463

Solvation input


CPCM Dielectric	-0.03036223Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.19730158	Eh
Nuclear Repulsion	1705.77032359	Eh
Electronic Energy	-2694.96762517	Eh
One Electron Energy	-4734.37801474	Eh
Two Electron Energy	2039.41038957	Eh
Potential Energy	-1974.22609204	Eh
Kinetic Energy	985.02879046	Eh
Virial Ratio	2.00423187
Dispersion correction	-0.016409221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.40821	-21.22807	0.18014
y	-7.17894	8.27375	1.09481
z	-5.22743	5.17709	-0.05034
μ [Debye]			2.82310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19730158	Eh
Final Single Point Energy	-989.2137108
CPCM Dielectric	-0.03036223	Eh
Nuclear Repulsion	1705.77032359	Eh
Dispersion correction	-0.016409221	Eh

Report data

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