benomyl_CONF39_water

Title:	benomyl_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251822
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_CONF39_water
O	-0.740418	-2.800584	-0.121097
O	2.607128	2.303351	0.476210
O	0.624831	3.303901	0.178550
N	-0.916310	-0.545931	0.120878
N	1.087216	-1.644319	0.570139
N	-1.460404	1.573078	-0.022653
N	0.843576	1.004134	0.341764
C	2.851953	-2.741923	-0.781128
C	2.030629	-2.742382	0.502134
C	-2.303342	-0.490211	-0.087225
C	3.620533	-1.449220	-1.047277
C	-2.631155	0.860493	-0.172535
C	-0.421163	0.744413	0.159188
C	-0.174030	-1.762277	0.169081
C	-3.291644	-1.457936	-0.181144
C	-3.925958	1.302303	-0.362758
C	4.547253	-1.027031	0.084503
C	-4.597135	-1.020028	-0.371707
C	-4.913165	0.332790	-0.464327
C	1.284975	2.286236	0.319938
C	3.242192	3.577410	0.477048
H	2.192666	-2.952278	-1.627706
H	3.553761	-3.578611	-0.719254
H	2.683162	-2.669724	1.372416
H	1.493697	-3.683310	0.603045
H	4.206053	-1.584053	-1.959586
H	2.922260	-0.636284	-1.263637
H	1.448049	-0.693591	0.649236
H	-3.076748	-2.510599	-0.110515
H	-4.154872	2.357181	-0.425873
H	5.242815	-1.825996	0.349633
H	5.139363	-0.157305	-0.201507
H	4.001917	-0.753494	0.989446
H	-5.385200	-1.756417	-0.449842
H	-5.940845	0.633713	-0.614521
H	4.302432	3.381896	0.612222
H	3.097593	4.103664	-0.466808
H	2.891309	4.205360	1.296400
H	-1.359238	2.578000	-0.034773

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	1.217818
O2	C21	1.423564
O2	C20	1.331466
O3	C20	1.221238
N4	C14	1.425763
N4	C10	1.403663
N4	C13	1.382616
N5	C9	1.449274
N5	C14	1.328722
N5	H28	1.019971
N6	C12	1.378731
N6	C13	1.341556
N6	H39	1.010074
N7	C20	1.356132
N7	C13	1.303976
C8	C11	1.527296
C8	C9	1.523593
C8	H23	1.093805
C8	H22	1.093436
C9	H24	1.090169
C9	H25	1.088037
C10	C12	1.392530
C10	C15	1.386381
C11	C17	1.522491
C11	H27	1.093280
C11	H26	1.092392
C12	C16	1.381266
C15	C18	1.390102
C15	H29	1.076693
C16	C19	1.387389
C16	H30	1.081274
C17	H31	1.091992
C17	H33	1.091392
C17	H32	1.090330
C18	C19	1.392325
C18	H34	1.081397
C19	H35	1.081314
C21	H38	1.090311
C21	H37	1.090283
C21	H36	1.086557

Solvation input


CPCM Dielectric	-0.02966518Eh
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	-989.19598605	Eh
Nuclear Repulsion	1721.37123380	Eh
Electronic Energy	-2710.56721985	Eh
One Electron Energy	-4765.57454974	Eh
Two Electron Energy	2055.00732988	Eh
Potential Energy	-1974.22690797	Eh
Kinetic Energy	985.03092192	Eh
Virial Ratio	2.00422836
Dispersion correction	-0.017652282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.80513	-21.62892	0.17621
y	-5.25195	6.35600	1.10405
z	-1.83963	1.92716	0.08753
μ [Debye]			2.85049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19598605	Eh
Final Single Point Energy	-989.21363833
CPCM Dielectric	-0.02966518	Eh
Nuclear Repulsion	1721.3712338	Eh
Dispersion correction	-0.017652282	Eh

Report data

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