benomyl_CONF2_water

Title:	benomyl_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251843
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_CONF2_water
O	-0.289648	-2.532038	-0.774220
O	2.470966	2.982456	-0.164580
O	0.375850	3.621986	0.289700
N	-0.650348	-0.336345	-0.333762
N	1.475862	-1.111854	-0.902971
N	-1.434679	1.642863	0.191087
N	0.916529	1.428475	-0.230485
C	3.441627	-2.222802	0.104584
C	2.512198	-2.106802	-1.097668
C	-2.035321	-0.479281	-0.136388
C	2.779147	-2.659450	1.406579
C	-2.513100	0.786331	0.194179
C	-0.308358	0.987735	-0.122520
C	0.203800	-1.422128	-0.682628
C	-2.910620	-1.553547	-0.207621
C	-3.844051	1.040948	0.460903
C	2.174301	-4.055310	1.362580
C	-4.252009	-1.304940	0.059848
C	-4.716537	-0.034228	0.388320
C	1.170238	2.743234	-0.010933
C	2.913075	4.323058	0.025539
H	3.939763	-1.260926	0.256729
H	4.229716	-2.933960	-0.159788
H	2.048816	-3.061810	-1.335242
H	3.097585	-1.819552	-1.972293
H	3.534980	-2.624409	2.195290
H	2.014363	-1.934384	1.699763
H	1.753146	-0.144752	-0.747075
H	-2.589221	-2.549719	-0.457261
H	-4.183059	2.035654	0.714479
H	1.811060	-4.352056	2.347341
H	1.329611	-4.117709	0.676281
H	2.912186	-4.796723	1.049048
H	-4.949912	-2.129383	0.009658
H	-5.767871	0.117797	0.589974
H	2.450863	5.005410	-0.688047
H	2.717128	4.674308	1.038624
H	3.986185	4.308132	-0.142972
H	-1.443109	2.633184	0.392962

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	1.218105
O2	C21	1.424366
O2	C20	1.331438
O3	C20	1.222145
N4	C14	1.424851
N4	C10	1.406249
N4	C13	1.383751
N5	C9	1.449766
N5	C14	1.327766
N5	H28	1.018075
N6	C12	1.377189
N6	C13	1.340202
N6	H39	1.010723
N7	C20	1.356894
N7	C13	1.306237
C8	C11	1.524707
C8	C9	1.524042
C8	H23	1.093948
C8	H22	1.093843
C9	H25	1.090944
C9	H24	1.087752
C10	C12	1.392595
C10	C15	1.387541
C11	C17	1.521907
C11	H27	1.093879
C11	H26	1.092967
C12	C16	1.381087
C15	C18	1.390205
C15	H29	1.076093
C16	C19	1.386544
C16	H30	1.081049
C17	H33	1.092003
C17	H31	1.090760
C17	H32	1.090138
C18	C19	1.392260
C18	H34	1.081339
C19	H35	1.081240
C21	H36	1.090160
C21	H37	1.090006
C21	H38	1.086363

Solvation input


CPCM Dielectric	-0.02934050Eh
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	-989.19715438	Eh
Nuclear Repulsion	1710.31600449	Eh
Electronic Energy	-2699.51315886	Eh
One Electron Energy	-4743.59534940	Eh
Two Electron Energy	2044.08219054	Eh
Potential Energy	-1974.22466874	Eh
Kinetic Energy	985.02751436	Eh
Virial Ratio	2.00423302
Dispersion correction	-0.016863365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.02999	-15.92518	0.10481
y	-12.27280	13.33376	1.06096
z	5.21747	-4.92414	0.29333
μ [Debye]			2.81057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19715438	Eh
Final Single Point Energy	-989.21401774
CPCM Dielectric	-0.0293405	Eh
Nuclear Repulsion	1710.31600449	Eh
Dispersion correction	-0.016863365	Eh

Report data

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