benomyl_CONF90_water

Title:	benomyl_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397151
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_CONF90_water
O	-0.525864	-2.527450	0.051397
O	2.398712	2.893587	0.434474
O	0.373460	3.660796	-0.126632
N	-0.855507	-0.279933	0.120873
N	1.205142	-1.214737	0.693546
N	-1.542821	1.775915	-0.200399
N	0.780941	1.414695	0.273915
C	2.849854	-2.524949	-0.616661
C	2.190111	-2.278210	0.734040
C	-2.238269	-0.339880	-0.119675
C	3.852129	-3.673993	-0.593641
C	-2.656178	0.973228	-0.317969
C	-0.453846	1.041720	0.070763
C	-0.036722	-1.434743	0.275752
C	-3.156744	-1.378190	-0.154304
C	-3.972846	1.308380	-0.566733
C	5.033052	-3.449668	0.340888
C	-4.484086	-1.048001	-0.402504
C	-4.889435	0.268157	-0.608442
C	1.104412	2.727517	0.167992
C	2.913363	4.219821	0.362828
H	3.350085	-1.608116	-0.943109
H	2.074699	-2.738891	-1.357179
H	2.931026	-1.986661	1.476866
H	1.720399	-3.190338	1.102550
H	3.338606	-4.599961	-0.319100
H	4.223652	-3.825353	-1.609581
H	1.522887	-0.248909	0.725071
H	-2.875227	-2.405284	0.003793
H	-4.270609	2.336754	-0.717338
H	5.774292	-4.242129	0.231884
H	5.532351	-2.502291	0.127774
H	4.733562	-3.434654	1.389598
H	-5.218369	-1.841201	-0.434750
H	-5.931379	0.484845	-0.799780
H	2.401480	4.892257	1.049584
H	3.957863	4.150307	0.650812
H	2.850943	4.621432	-0.647630
H	-1.501729	2.781180	-0.295082

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	1.218033
O2	C21	1.424393
O2	C20	1.331842
O3	C20	1.221517
N4	C10	1.404809
N4	C14	1.424073
N4	C13	1.382248
N5	H28	1.017241
N5	C9	1.450096
N5	C14	1.328601
N6	C13	1.341058
N6	C12	1.377568
N6	H39	1.010550
N7	C20	1.356228
N7	C13	1.305787
C8	C11	1.524922
C8	H23	1.093162
C8	H22	1.094250
C8	C9	1.523330
C9	H24	1.088920
C9	H25	1.090141
C10	C15	1.386681
C10	C12	1.392200
C11	H26	1.093844
C11	H27	1.092279
C11	C17	1.522579
C12	C16	1.381240
C15	C18	1.390131
C15	H29	1.076647
C16	H30	1.081156
C16	C19	1.387061
C17	H32	1.091898
C17	H31	1.090556
C17	H33	1.090739
C18	C19	1.392476
C18	H34	1.081378
C19	H35	1.081301
C21	H37	1.085701
C21	H38	1.089134
C21	H36	1.088957

Solvation input


CPCM Dielectric	-0.03093646Eh
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	-989.19806571	Eh
Nuclear Repulsion	1677.57349287	Eh
Electronic Energy	-2666.77155858	Eh
One Electron Energy	-4678.00735070	Eh
Two Electron Energy	2011.23579212	Eh
Potential Energy	-1974.23356766	Eh
Kinetic Energy	985.03550195	Eh
Virial Ratio	2.00422580
Dispersion correction	-0.015676381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.68050	-22.61178	0.06873
y	-12.90561	13.93968	1.03407
z	-0.37185	0.46344	0.09159
μ [Debye]			2.64445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19806571	Eh
Final Single Point Energy	-989.21374209
CPCM Dielectric	-0.03093646	Eh
Nuclear Repulsion	1677.57349287	Eh
Dispersion correction	-0.015676381	Eh

Report data

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