benomyl_CONF63_water

Title:	benomyl_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397156
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_CONF63_water
O	-0.671151	-2.547173	0.337981
O	2.413883	2.799000	0.208371
O	0.375737	3.611539	-0.231350
N	-0.928398	-0.295248	0.182662
N	1.122779	-1.229499	0.777493
N	-1.576616	1.756866	-0.233735
N	0.750984	1.363389	0.191195
C	3.029441	-2.434866	-0.233575
C	2.091425	-2.291684	0.956150
C	-2.317524	-0.335297	-0.026269
C	4.086643	-3.505083	0.001359
C	-2.709644	0.975088	-0.286870
C	-0.498522	1.012091	0.049646
C	-0.138529	-1.455408	0.429763
C	-3.260714	-1.351785	0.003295
C	-4.021865	1.328495	-0.533660
C	5.070567	-3.618152	-1.152628
C	-4.583801	-1.003324	-0.243255
C	-4.962806	0.309755	-0.509532
C	1.100958	2.663870	0.030982
C	2.958300	4.108105	0.071851
H	3.518008	-1.474087	-0.424227
H	2.447805	-2.674235	-1.128888
H	2.667908	-2.067718	1.855275
H	1.566629	-3.226289	1.145889
H	4.632199	-3.280161	0.922686
H	3.598750	-4.470454	0.164280
H	1.455798	-0.268908	0.722324
H	-3.001710	-2.376725	0.206569
H	-4.297498	2.354611	-0.734070
H	5.819920	-4.387376	-0.962782
H	4.564343	-3.875217	-2.084772
H	5.599614	-2.677261	-1.314567
H	-5.335796	-1.780265	-0.226530
H	-6.002207	0.540821	-0.697988
H	2.802223	4.508625	-0.929887
H	2.542098	4.798492	0.805603
H	4.025329	4.005726	0.248797
H	-1.516840	2.755358	-0.377464

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	1.218220
O2	C21	1.424354
O2	C20	1.331728
O3	C20	1.221818
N4	C14	1.425105
N4	C10	1.405321
N4	C13	1.382614
N5	H28	1.018175
N5	C9	1.448596
N5	C14	1.327723
N6	C13	1.340627
N6	C12	1.377589
N6	H39	1.010553
N7	C20	1.356245
N7	C13	1.305646
C8	H22	1.094597
C8	C9	1.521782
C8	C11	1.522575
C8	H23	1.094159
C9	H24	1.091292
C9	H25	1.088530
C10	C15	1.386986
C10	C12	1.392401
C11	H26	1.094105
C11	H27	1.093857
C11	C17	1.520716
C12	C16	1.381204
C15	H29	1.076525
C15	C18	1.390241
C16	H30	1.081227
C16	C19	1.387005
C17	H31	1.090540
C17	H33	1.091509
C17	H32	1.091438
C18	C19	1.392381
C18	H34	1.081394
C19	H35	1.081324
C21	H38	1.086436
C21	H36	1.090071
C21	H37	1.090069

Solvation input


CPCM Dielectric	-0.03082401Eh
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	-989.19883321	Eh
Nuclear Repulsion	1670.71015947	Eh
Electronic Energy	-2659.90899268	Eh
One Electron Energy	-4664.25043870	Eh
Two Electron Energy	2004.34144603	Eh
Potential Energy	-1974.22876224	Eh
Kinetic Energy	985.02992904	Eh
Virial Ratio	2.00423226
Dispersion correction	-0.015270251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.53895	-23.40231	0.13664
y	-12.87636	13.93797	1.06161
z	-2.49388	2.50637	0.01250
μ [Debye]			2.72083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19883321	Eh
Final Single Point Energy	-989.21410346
CPCM Dielectric	-0.03082401	Eh
Nuclear Repulsion	1670.71015947	Eh
Dispersion correction	-0.015270251	Eh

Report data

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