benomyl_CONF19_octanol

Title:	benomyl_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251903
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_CONF19_octanol
O	-0.737214	-2.692637	-0.685065
O	2.565948	2.427597	0.145792
O	0.551078	3.307975	0.560316
N	-0.917599	-0.446358	-0.389889
N	1.131269	-1.425211	-0.912949
N	-1.500044	1.580995	0.203749
N	0.829368	1.114705	-0.128271
C	2.884044	-2.784425	0.184089
C	2.073633	-2.512854	-1.077290
C	-2.316056	-0.437811	-0.269951
C	3.766349	-1.616423	0.609723
C	-2.667866	0.857048	0.105636
C	-0.438774	0.816059	-0.095572
C	-0.160012	-1.622819	-0.669152
C	-3.295898	-1.398572	-0.469147
C	-3.978547	1.244307	0.307753
C	4.569914	-1.917358	1.865466
C	-4.616784	-1.014276	-0.269098
C	-4.956890	0.279805	0.115212
C	1.240019	2.360453	0.220292
C	3.173070	3.667725	0.487400
H	3.510610	-3.661633	-0.003688
H	2.205020	-3.058743	0.997609
H	1.534836	-3.407601	-1.383260
H	2.742377	-2.251168	-1.900122
H	4.448507	-1.364353	-0.208578
H	3.156959	-0.723988	0.783196
H	1.486592	-0.478608	-0.788637
H	-3.062462	-2.406737	-0.767293
H	-4.226794	2.255633	0.600227
H	3.916662	-2.124334	2.715508
H	5.215331	-2.787308	1.727861
H	5.208002	-1.076275	2.140771
H	-5.398488	-1.747057	-0.418196
H	-5.996451	0.539382	0.263571
H	2.852284	4.474263	-0.173146
H	2.969369	3.949098	1.521398
H	4.243329	3.518804	0.367313
H	-1.407884	2.554680	0.458653

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	1.215700
O2	C21	1.422396
O2	C20	1.329717
O3	C20	1.219858
N4	C14	1.426880
N4	C10	1.403617
N4	C13	1.381880
N5	C9	1.448456
N5	C14	1.328869
N5	H28	1.018708
N6	C12	1.377510
N6	C13	1.342019
N6	H39	1.010709
N7	C20	1.357210
N7	C13	1.303243
C8	C11	1.524420
C8	C9	1.523678
C8	H23	1.094595
C8	H22	1.094230
C9	H25	1.092131
C9	H24	1.088344
C10	C12	1.393376
C10	C15	1.386662
C11	C17	1.520911
C11	H26	1.094758
C11	H27	1.094481
C12	C16	1.381559
C15	C18	1.390123
C15	H29	1.076931
C16	C19	1.387260
C16	H30	1.081641
C17	H32	1.091930
C17	H31	1.091856
C17	H33	1.091041
C18	C19	1.392125
C18	H34	1.081785
C19	H35	1.081701
C21	H37	1.090787
C21	H36	1.090747
C21	H38	1.087222

Solvation input


CPCM Dielectric	-0.02476998Eh
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	-989.20762592	Eh
Nuclear Repulsion	1703.57172668	Eh
Electronic Energy	-2692.77935260	Eh
One Electron Energy	-4729.92029857	Eh
Two Electron Energy	2037.14094597	Eh
Potential Energy	-1974.24063122	Eh
Kinetic Energy	985.03300530	Eh
Virial Ratio	2.00423805
Dispersion correction	-0.016446377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.07032	-21.89163	0.17869
y	-7.46149	8.49680	1.03530
z	5.46173	-5.36839	0.09334
μ [Debye]			2.68095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20762592	Eh
Final Single Point Energy	-989.22407229
CPCM Dielectric	-0.02476998	Eh
Nuclear Repulsion	1703.57172668	Eh
Dispersion correction	-0.016446377	Eh

Report data

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