benomyl_CONF59_water

Title:	benomyl_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397157
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_CONF59_water
O	-0.583365	-2.622545	0.733459
O	2.506080	2.714913	0.290246
O	0.484221	3.476370	-0.291765
N	-0.825033	-0.394515	0.355625
N	1.224512	-1.291729	1.026150
N	-1.457627	1.618991	-0.236058
N	0.852130	1.267060	0.304866
C	2.700602	-2.995385	-0.029517
C	2.161690	-2.375705	1.252709
C	-2.204734	-0.455051	0.094457
C	3.497971	-2.025663	-0.891259
C	-2.586676	0.831104	-0.277991
C	-0.390713	0.901068	0.143282
C	-0.044646	-1.529869	0.714669
C	-3.146206	-1.471874	0.153607
C	-3.886932	1.159077	-0.608634
C	4.037350	-2.679296	-2.153999
C	-4.457375	-1.148564	-0.176582
C	-4.826168	0.140022	-0.553301
C	1.203053	2.555811	0.066854
C	3.044300	4.019467	0.096114
H	1.874347	-3.418124	-0.608794
H	3.337923	-3.837981	0.254515
H	2.982337	-1.963229	1.839792
H	1.687622	-3.136339	1.872057
H	2.874610	-1.171276	-1.168854
H	4.327779	-1.619968	-0.304515
H	1.573530	-0.347435	0.878119
H	-2.894554	-2.477698	0.442526
H	-4.154748	2.166269	-0.896502
H	4.602639	-1.970586	-2.760273
H	4.701347	-3.512921	-1.917918
H	3.228176	-3.069466	-2.774195
H	-5.207865	-1.926155	-0.137870
H	-5.856266	0.351398	-0.805158
H	2.590617	4.748239	0.767939
H	4.103721	3.940690	0.323859
H	2.927246	4.356226	-0.934008
H	-1.392136	2.603667	-0.453939

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	1.218406
O2	C21	1.424510
O2	C20	1.331577
O3	C20	1.221784
N4	C14	1.423708
N4	C10	1.405506
N4	C13	1.382844
N5	H28	1.017555
N5	C9	1.450736
N5	C14	1.328342
N6	C12	1.377416
N6	C13	1.340753
N6	H39	1.010618
N7	C20	1.356715
N7	C13	1.305649
C8	H22	1.094060
C8	H23	1.093993
C8	C9	1.522673
C8	C11	1.522747
C9	H25	1.089448
C9	H24	1.090075
C10	C15	1.387010
C10	C12	1.392405
C11	C17	1.520749
C11	H27	1.094275
C11	H26	1.093442
C12	C16	1.381143
C15	H29	1.076329
C15	C18	1.390222
C16	H30	1.081217
C16	C19	1.386975
C17	H31	1.090591
C17	H32	1.091585
C17	H33	1.091622
C18	C19	1.392257
C18	H34	1.081379
C19	H35	1.081302
C21	H38	1.090073
C21	H37	1.086484
C21	H36	1.090085

Solvation input


CPCM Dielectric	-0.03054115Eh
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	-989.19898851	Eh
Nuclear Repulsion	1699.54573491	Eh
Electronic Energy	-2688.74472342	Eh
One Electron Energy	-4721.95316779	Eh
Two Electron Energy	2033.20844437	Eh
Potential Energy	-1974.22734467	Eh
Kinetic Energy	985.02835617	Eh
Virial Ratio	2.00423402
Dispersion correction	-0.016196022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.12493	-20.00506	0.11987
y	-9.74018	10.81143	1.07125
z	-5.94264	5.72461	-0.21803
μ [Debye]			2.79537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19898851	Eh
Final Single Point Energy	-989.21518453
CPCM Dielectric	-0.03054115	Eh
Nuclear Repulsion	1699.54573491	Eh
Dispersion correction	-0.016196022	Eh

Report data

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