benomyl_CONF32_water

Title:	benomyl_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397162
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_CONF32_water
O	-0.732379	-2.730063	0.448902
O	2.547311	2.494835	0.371433
O	0.553783	3.377861	-0.134125
N	-0.909413	-0.470474	0.286663
N	1.093896	-1.473751	0.932355
N	-1.466123	1.599495	-0.174585
N	0.828615	1.125753	0.335849
C	2.828360	-2.827320	-0.211079
C	2.028131	-2.575737	1.060049
C	-2.290096	-0.462448	0.026087
C	3.730817	-1.664227	-0.605411
C	-2.624073	0.858345	-0.262634
C	-0.427147	0.819140	0.154856
C	-0.167022	-1.656473	0.553305
C	-3.270374	-1.443483	0.028319
C	-3.911406	1.256634	-0.564766
C	4.526476	-1.944779	-1.870829
C	-4.569035	-1.049629	-0.273857
C	-4.889175	0.273045	-0.568043
C	1.235334	2.408379	0.162300
C	3.141228	3.782426	0.241080
H	2.142387	-3.065467	-1.029842
H	3.439290	-3.719963	-0.048753
H	2.703874	-2.337528	1.882551
H	1.483914	-3.471790	1.351795
H	3.136477	-0.757981	-0.752578
H	4.417743	-1.447602	0.218304
H	1.458893	-0.525171	0.869458
H	-3.057857	-2.474756	0.252091
H	-4.139443	2.289925	-0.786529
H	5.167660	-1.102320	-2.132311
H	5.166044	-2.821077	-1.751944
H	3.866921	-2.131660	-2.720024
H	-5.349047	-1.798510	-0.279651
H	-5.911127	0.538967	-0.800460
H	3.027550	4.180079	-0.767632
H	2.728141	4.493054	0.957138
H	4.198429	3.644631	0.449579
H	-1.366468	2.592910	-0.329585

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	1.217836
O2	C20	1.331351
O2	C21	1.423945
O3	C20	1.221587
N4	C14	1.424372
N4	C10	1.405080
N4	C13	1.383133
N5	C14	1.329278
N5	H28	1.018324
N5	C9	1.450336
N6	C12	1.377644
N6	C13	1.340506
N6	H39	1.010361
N7	C20	1.356713
N7	C13	1.305262
C8	C11	1.524045
C8	H23	1.093799
C8	C9	1.522966
C8	H22	1.094370
C9	H24	1.090817
C9	H25	1.088209
C10	C15	1.386860
C10	C12	1.392621
C11	H27	1.094212
C11	H26	1.093700
C11	C17	1.520877
C12	C16	1.380994
C15	H29	1.076458
C15	C18	1.390306
C16	C19	1.386900
C16	H30	1.081143
C17	H32	1.091366
C17	H33	1.091361
C17	H31	1.090517
C18	C19	1.392301
C18	H34	1.081330
C19	H35	1.081258
C21	H37	1.090125
C21	H38	1.086339
C21	H36	1.090207

Solvation input


CPCM Dielectric	-0.03026002Eh
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	-989.19827333	Eh
Nuclear Repulsion	1702.92727419	Eh
Electronic Energy	-2692.12554752	Eh
One Electron Energy	-4728.68170454	Eh
Two Electron Energy	2036.55615702	Eh
Potential Energy	-1974.22967958	Eh
Kinetic Energy	985.03140625	Eh
Virial Ratio	2.00423019
Dispersion correction	-0.016371711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.78103	-21.61806	0.16298
y	-7.51908	8.62166	1.10258
z	-5.02243	4.93942	-0.08301
μ [Debye]			2.84082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19827333	Eh
Final Single Point Energy	-989.21464504
CPCM Dielectric	-0.03026002	Eh
Nuclear Repulsion	1702.92727419	Eh
Dispersion correction	-0.016371711	Eh

Report data

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