benomyl_CONF74_water

Title:	benomyl_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251798
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_CONF74_water
O	-0.575366	-2.742007	0.308494
O	2.522013	2.583753	0.451997
O	0.506207	3.426305	-0.032664
N	-0.830700	-0.484458	0.243378
N	1.231175	-1.452383	0.757336
N	-1.472887	1.585061	-0.088576
N	0.844529	1.169794	0.371929
C	2.775753	-3.064353	-0.396498
C	2.159684	-2.557132	0.904752
C	-2.215417	-0.515099	0.006464
C	3.932533	-2.234916	-0.947039
C	-2.603701	0.805906	-0.200674
C	-0.399994	0.828290	0.182968
C	-0.039968	-1.654283	0.432339
C	-3.158336	-1.531502	-0.029695
C	-3.911006	1.170728	-0.456262
C	3.586839	-0.817000	-1.380127
C	-4.476882	-1.171805	-0.285399
C	-4.851790	0.152144	-0.497738
C	1.213461	2.467741	0.239486
C	3.089119	3.884717	0.335603
H	1.992750	-3.174098	-1.153084
H	3.147645	-4.073429	-0.200746
H	2.944986	-2.223169	1.584128
H	1.644800	-3.373514	1.409911
H	4.731175	-2.200048	-0.199509
H	4.350176	-2.770607	-1.803546
H	1.572973	-0.494536	0.731293
H	-2.903218	-2.564762	0.132718
H	-4.183096	2.205466	-0.613322
H	4.433963	-0.356799	-1.890957
H	2.741875	-0.801078	-2.071434
H	3.338914	-0.166877	-0.540896
H	-5.228463	-1.948658	-0.318658
H	-5.887629	0.391944	-0.694895
H	4.149620	3.765949	0.539694
H	2.965655	4.291716	-0.668147
H	2.664808	4.579116	1.060957
H	-1.413397	2.588295	-0.188860

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	1.218660
O2	C21	1.423961
O2	C20	1.330762
O3	C20	1.221932
N4	C14	1.424589
N4	C10	1.405172
N4	C13	1.382919
N5	C9	1.450631
N5	C14	1.327475
N5	H28	1.017337
N6	C12	1.377820
N6	C13	1.340723
N6	H39	1.009987
N7	C20	1.355846
N7	C13	1.304289
C8	C9	1.526455
C8	C11	1.526172
C8	H22	1.094331
C8	H23	1.093095
C9	H24	1.090771
C9	H25	1.089390
C10	C12	1.392381
C10	C15	1.386895
C11	C17	1.522352
C11	H26	1.094461
C11	H27	1.093158
C12	C16	1.381111
C15	C18	1.390442
C15	H29	1.076610
C16	C19	1.387194
C16	H30	1.081380
C17	H32	1.091844
C17	H31	1.091032
C17	H33	1.090154
C18	C19	1.392295
C18	H34	1.081425
C19	H35	1.081359
C21	H37	1.090140
C21	H38	1.090123
C21	H36	1.086472

Solvation input


CPCM Dielectric	-0.03025563Eh
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	-989.19524089	Eh
Nuclear Repulsion	1718.21388767	Eh
Electronic Energy	-2707.40912856	Eh
One Electron Energy	-4759.34286717	Eh
Two Electron Energy	2051.93373861	Eh
Potential Energy	-1974.22146964	Eh
Kinetic Energy	985.02622875	Eh
Virial Ratio	2.00423239
Dispersion correction	-0.017472340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.88784	-19.72563	0.16221
y	-6.25976	7.30271	1.04296
z	-4.54103	4.50330	-0.03773
μ [Debye]			2.68458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19524089	Eh
Final Single Point Energy	-989.21271323
CPCM Dielectric	-0.03025563	Eh
Nuclear Repulsion	1718.21388767	Eh
Dispersion correction	-0.017472340	Eh

Report data

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