benomyl_CONF57_octanol

Title:	benomyl_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251872
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_CONF57_octanol
O	-0.560075	-2.587304	-0.920036
O	2.522357	2.683365	0.037511
O	0.472344	3.429303	0.527990
N	-0.812923	-0.384719	-0.423035
N	1.272544	-1.259808	-1.001953
N	-1.472322	1.598529	0.237146
N	0.865705	1.255648	-0.169578
C	2.733972	-2.982075	0.031879
C	2.224207	-2.325649	-1.245617
C	-2.206804	-0.446668	-0.258705
C	3.466638	-2.021775	0.960033
C	-2.606054	0.821267	0.159526
C	-0.385791	0.893127	-0.110015
C	-0.017714	-1.505393	-0.798173
C	-3.149538	-1.449006	-0.434571
C	-3.923390	1.143730	0.421450
C	3.960049	-2.695688	2.230906
C	-4.477488	-1.130519	-0.173539
C	-4.863204	0.138814	0.248321
C	1.208674	2.526911	0.162491
C	3.055866	3.967066	0.339777
H	3.406089	-3.795731	-0.257872
H	1.897250	-3.449558	0.559867
H	1.773006	-3.070986	-1.900432
H	3.056840	-1.885423	-1.796272
H	4.315148	-1.581070	0.426870
H	2.809422	-1.189253	1.228338
H	1.610947	-0.320274	-0.804593
H	-2.887096	-2.441361	-0.759283
H	-4.203580	2.136780	0.745393
H	4.483638	-1.990039	2.877631
H	3.131659	-3.113990	2.806182
H	4.650637	-3.511728	2.009071
H	-5.228711	-1.897778	-0.304254
H	-5.906744	0.346126	0.443164
H	2.872519	4.250314	1.376919
H	4.128137	3.888730	0.179200
H	2.654777	4.738898	-0.318467
H	-1.415685	2.569594	0.512697

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	1.216362
O2	C21	1.422633
O2	C20	1.328857
O3	C20	1.220689
N4	C14	1.424428
N4	C10	1.404901
N4	C13	1.383226
N5	C9	1.449500
N5	C14	1.329137
N5	H28	1.017935
N6	C12	1.376775
N6	C13	1.341142
N6	H39	1.010991
N7	C20	1.357942
N7	C13	1.304305
C8	C9	1.524058
C8	C11	1.523301
C8	H22	1.094410
C8	H23	1.094265
C9	H25	1.091008
C9	H24	1.089905
C10	C12	1.393548
C10	C15	1.387212
C11	C17	1.520767
C11	H26	1.094739
C11	H27	1.094081
C12	C16	1.381290
C15	C18	1.390332
C15	H29	1.076607
C16	C19	1.386752
C16	H30	1.081478
C17	H32	1.091856
C17	H33	1.091808
C17	H31	1.091027
C18	C19	1.392102
C18	H34	1.081716
C19	H35	1.081627
C21	H38	1.090817
C21	H36	1.090646
C21	H37	1.087054

Solvation input


CPCM Dielectric	-0.02500593Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.20853523	Eh
Nuclear Repulsion	1700.27792968	Eh
Electronic Energy	-2689.48646491	Eh
One Electron Energy	-4723.34987855	Eh
Two Electron Energy	2033.86341364	Eh
Potential Energy	-1974.23689209	Eh
Kinetic Energy	985.02835686	Eh
Virial Ratio	2.00424371
Dispersion correction	-0.016220070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97010	-19.83907	0.13103
y	-9.74280	10.75830	1.01550
z	6.52948	-6.27850	0.25098
μ [Debye]			2.67964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20853523	Eh
Final Single Point Energy	-989.2247553
CPCM Dielectric	-0.02500593	Eh
Nuclear Repulsion	1700.27792968	Eh
Dispersion correction	-0.016220070	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License