benomyl_CONF5_octanol

Title:	benomyl_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251874
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_CONF5_octanol
O	-0.815160	-2.722932	-0.660964
O	2.573305	2.348266	0.200504
O	0.564706	3.266040	0.557735
N	-0.950492	-0.474181	-0.365339
N	1.089501	-1.498178	-0.828388
N	-1.503769	1.573207	0.186703
N	0.821567	1.057769	-0.089286
C	2.949629	-2.715593	0.243006
C	2.021227	-2.599811	-0.959686
C	-2.350775	-0.436028	-0.273272
C	3.870165	-1.514211	0.428526
C	-2.683568	0.871147	0.076297
C	-0.452640	0.782995	-0.079123
C	-0.212690	-1.667742	-0.625127
C	-3.347052	-1.379950	-0.472277
C	-3.989038	1.288609	0.248894
C	4.786555	-1.658990	1.633853
C	-4.662998	-0.965541	-0.301343
C	-4.983669	0.341431	0.054818
C	1.245501	2.302378	0.248125
C	3.191950	3.584397	0.535525
H	3.555935	-3.616623	0.110809
H	2.351908	-2.873877	1.146013
H	1.461204	-3.522471	-1.096741
H	2.608357	-2.447976	-1.868838
H	4.472318	-1.380880	-0.475776
H	3.283521	-0.597281	0.541788
H	1.456123	-0.555356	-0.707799
H	-3.130509	-2.398125	-0.748082
H	-4.220057	2.309588	0.521240
H	5.445696	-0.795840	1.737465
H	4.213770	-1.746201	2.559264
H	5.417551	-2.546313	1.552693
H	-5.456611	-1.685303	-0.450777
H	-6.020088	0.624333	0.180481
H	2.891161	4.386957	-0.139063
H	2.976769	3.880945	1.563011
H	4.261614	3.419997	0.432913
H	-1.395270	2.548080	0.430264

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	1.215599
O2	C21	1.422315
O2	C20	1.329450
O3	C20	1.219830
N4	C14	1.427035
N4	C10	1.403825
N4	C13	1.382124
N5	C9	1.448775
N5	C14	1.328822
N5	H28	1.018757
N6	C12	1.377317
N6	C13	1.341630
N6	H39	1.010679
N7	C20	1.357431
N7	C13	1.303537
C8	C11	1.524835
C8	C9	1.523747
C8	H23	1.094416
C8	H22	1.094047
C9	H25	1.092855
C9	H24	1.087985
C10	C12	1.393433
C10	C15	1.386780
C11	C17	1.521034
C11	H26	1.094590
C11	H27	1.094413
C12	C16	1.381418
C15	C18	1.390204
C15	H29	1.076866
C16	C19	1.387120
C16	H30	1.081638
C17	H33	1.091826
C17	H32	1.091821
C17	H31	1.090977
C18	C19	1.392069
C18	H34	1.081762
C19	H35	1.081660
C21	H37	1.090858
C21	H36	1.090709
C21	H38	1.087078

Solvation input


CPCM Dielectric	-0.02445560Eh
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	-989.20716499	Eh
Nuclear Repulsion	1704.18605049	Eh
Electronic Energy	-2693.39321548	Eh
One Electron Energy	-4731.13650844	Eh
Two Electron Energy	2037.74329296	Eh
Potential Energy	-1974.24312397	Eh
Kinetic Energy	985.03595899	Eh
Virial Ratio	2.00423457
Dispersion correction	-0.016494613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.80008	-22.58547	0.21462
y	-6.70356	7.74116	1.03759
z	4.92001	-4.80224	0.11777
μ [Debye]			2.70976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20716499	Eh
Final Single Point Energy	-989.2236596
CPCM Dielectric	-0.0244556	Eh
Nuclear Repulsion	1704.18605049	Eh
Dispersion correction	-0.016494613	Eh

Report data

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