benomyl_CONF6_octanol

Title:	benomyl_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251870
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_CONF6_octanol
O	-0.903012	-2.755292	-0.538872
O	2.566695	2.278413	0.264239
O	0.567746	3.253437	0.503774
N	-0.995200	-0.498284	-0.289997
N	1.040941	-1.584908	-0.601210
N	-1.523595	1.585482	0.139024
N	0.798390	1.010568	-0.024323
C	3.066183	-2.639873	0.313725
C	1.946676	-2.710201	-0.715665
C	-2.397171	-0.426773	-0.254350
C	3.998195	-1.444540	0.146682
C	-2.713532	0.902989	0.017607
C	-0.481345	0.761764	-0.047860
C	-0.275151	-1.715325	-0.485318
C	-3.406693	-1.359130	-0.442310
C	-4.014957	1.355339	0.119035
C	5.119739	-1.434255	1.174006
C	-4.718318	-0.909598	-0.342741
C	-5.022579	0.420331	-0.065898
C	1.237433	2.262012	0.264475
C	3.202682	3.514599	0.564577
H	3.649104	-3.561789	0.229109
H	2.631212	-2.639328	1.317988
H	1.381111	-3.631285	-0.588511
H	2.369186	-2.732872	-1.724618
H	4.424130	-1.457849	-0.861344
H	3.441823	-0.505790	0.230350
H	1.421427	-0.644471	-0.503900
H	-3.203264	-2.394193	-0.657965
H	-4.233779	2.393026	0.331073
H	5.781227	-0.578750	1.030611
H	4.725924	-1.376631	2.190634
H	5.730251	-2.336934	1.108373
H	-5.521775	-1.619601	-0.486023
H	-6.056219	0.731032	0.004627
H	4.270884	3.317057	0.524214
H	2.957417	4.286276	-0.166168
H	2.946288	3.871874	1.562703
H	-1.400618	2.569327	0.336211

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	1.215981
O2	C21	1.422265
O2	C20	1.329363
O3	C20	1.220110
N4	C14	1.427519
N4	C10	1.404246
N4	C13	1.382172
N5	C9	1.449048
N5	C14	1.327606
N5	H28	1.019147
N6	C12	1.377131
N6	C13	1.341537
N6	H39	1.010919
N7	C20	1.357304
N7	C13	1.303909
C8	C11	1.524917
C8	C9	1.522460
C8	H23	1.094415
C8	H22	1.094023
C9	H25	1.094082
C9	H24	1.088314
C10	C12	1.393668
C10	C15	1.386994
C11	C17	1.520974
C11	H27	1.094441
C11	H26	1.094401
C12	C16	1.381526
C15	C18	1.390091
C15	H29	1.076683
C16	C19	1.386990
C16	H30	1.081498
C17	H32	1.091762
C17	H33	1.091724
C17	H31	1.090879
C18	C19	1.392095
C18	H34	1.081747
C19	H35	1.081629
C21	H38	1.090706
C21	H37	1.090701
C21	H36	1.087064

Solvation input


CPCM Dielectric	-0.02424407Eh
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	-989.20698939	Eh
Nuclear Repulsion	1701.99629520	Eh
Electronic Energy	-2691.20328458	Eh
One Electron Energy	-4726.75271731	Eh
Two Electron Energy	2035.54943273	Eh
Potential Energy	-1974.23935986	Eh
Kinetic Energy	985.03237048	Eh
Virial Ratio	2.00423805
Dispersion correction	-0.016458064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.88688	-23.63033	0.25655
y	-6.11830	7.15364	1.03534
z	3.65708	-3.56254	0.09454
μ [Debye]			2.72184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20698939	Eh
Final Single Point Energy	-989.22344745
CPCM Dielectric	-0.02424407	Eh
Nuclear Repulsion	1701.9962952	Eh
Dispersion correction	-0.016458064	Eh

Report data

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