benomyl_CONF75_water

Title:	benomyl_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397153
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_CONF75_water
O	-0.512390	-2.497509	0.408147
O	2.380816	2.955863	0.330695
O	0.386446	3.635700	-0.425439
N	-0.849087	-0.255581	0.242146
N	1.211476	-1.118220	0.917080
N	-1.535804	1.752751	-0.304078
N	0.777532	1.455076	0.255576
C	2.900696	-2.531333	-0.227082
C	2.200700	-2.165568	1.074863
C	-2.227390	-0.345701	-0.012803
C	3.955314	-3.610631	-0.023077
C	-2.645316	0.937613	-0.354855
C	-0.450314	1.055800	0.063144
C	-0.027912	-1.385735	0.520435
C	-3.143120	-1.385167	0.047948
C	-3.958389	1.239408	-0.658825
C	4.693681	-3.956208	-1.307190
C	-4.467216	-1.088082	-0.254197
C	-4.872117	0.197149	-0.604770
C	1.102807	2.749666	0.014953
C	2.899967	4.264461	0.115620
H	3.368471	-1.635600	-0.646755
H	2.160242	-2.870747	-0.957502
H	2.930722	-1.807876	1.800854
H	1.727307	-3.043086	1.514638
H	4.673862	-3.278423	0.732090
H	3.482296	-4.510351	0.381182
H	1.523648	-0.151793	0.853107
H	-2.862223	-2.388501	0.319237
H	-4.254705	2.245274	-0.922341
H	5.442427	-4.731300	-1.140058
H	4.008223	-4.320738	-2.074296
H	5.208667	-3.084187	-1.714351
H	-5.198984	-1.883175	-0.212819
H	-5.911378	0.388132	-0.834410
H	2.926629	4.515799	-0.945706
H	2.330183	5.024259	0.652266
H	3.916279	4.248623	0.501289
H	-1.494616	2.741752	-0.507192

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	1.217936
O2	C21	1.424150
O2	C20	1.332485
O3	C20	1.221546
N4	C14	1.424437
N4	C10	1.404578
N4	C13	1.382310
N5	H28	1.017608
N5	C9	1.449275
N5	C14	1.328523
N6	C12	1.377696
N6	C13	1.341224
N6	H39	1.010482
N7	C20	1.356343
N7	C13	1.305395
C8	H22	1.094201
C8	C9	1.522774
C8	H23	1.094069
C8	C11	1.522735
C9	H24	1.089926
C9	H25	1.089743
C10	C15	1.386630
C10	C12	1.392321
C11	H26	1.094052
C11	H27	1.093923
C11	C17	1.521038
C12	C16	1.381173
C15	H29	1.076652
C15	C18	1.390245
C16	H30	1.081208
C16	C19	1.387128
C17	H33	1.091518
C17	H32	1.091415
C17	H31	1.090560
C18	C19	1.392359
C18	H34	1.081374
C19	H35	1.081329
C21	H38	1.087144
C21	H36	1.091006
C21	H37	1.090842

Solvation input


CPCM Dielectric	-0.03101785Eh
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	-989.19935715	Eh
Nuclear Repulsion	1672.85384216	Eh
Electronic Energy	-2662.05319932	Eh
One Electron Energy	-4668.56824329	Eh
Two Electron Energy	2006.51504398	Eh
Potential Energy	-1974.22539587	Eh
Kinetic Energy	985.02603872	Eh
Virial Ratio	2.00423676
Dispersion correction	-0.015387956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.16430	-22.10074	0.06356
y	-13.81597	14.88370	1.06773
z	-2.87873	2.90634	0.02761
μ [Debye]			2.71966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19935715	Eh
Final Single Point Energy	-989.21474511
CPCM Dielectric	-0.03101785	Eh
Nuclear Repulsion	1672.85384216	Eh
Dispersion correction	-0.015387956	Eh

Report data

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