benomyl_CONF24_octanol

Title:	benomyl_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251898
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF24_octanol
O	-0.623792	-2.631568	-0.862974
O	2.547734	2.582581	0.047643
O	0.513431	3.376888	0.532437
N	-0.846356	-0.413825	-0.423704
N	1.217371	-1.314077	-1.021869
N	-1.474546	1.584306	0.223283
N	0.857372	1.200613	-0.181807
C	3.346195	-2.267029	-0.260481
C	2.195889	-2.356845	-1.254979
C	-2.240257	-0.452859	-0.258584
C	2.924131	-2.463523	1.189601
C	-2.620561	0.824174	0.149944
C	-0.399311	0.859010	-0.119449
C	-0.067892	-1.553188	-0.785646
C	-3.197774	-1.441746	-0.429502
C	-3.933614	1.168764	0.404874
C	4.091929	-2.351986	2.157882
C	-4.521349	-1.101017	-0.174973
C	-4.888457	0.177272	0.235958
C	1.228981	2.460154	0.163281
C	3.114007	3.844038	0.380185
H	3.848476	-1.299897	-0.372487
H	4.084943	-3.024445	-0.537865
H	1.706413	-3.327246	-1.184549
H	2.580909	-2.265917	-2.273585
H	2.166425	-1.722050	1.457928
H	2.446884	-3.442204	1.298100
H	1.550723	-0.362847	-0.870100
H	-2.948424	-2.440372	-0.745323
H	-4.199317	2.168710	0.719802
H	4.560893	-1.367582	2.100555
H	3.768540	-2.500113	3.189168
H	4.862318	-3.095703	1.945214
H	-5.283964	-1.857577	-0.301853
H	-5.929335	0.402221	0.425247
H	2.740883	4.640580	-0.264911
H	2.928932	4.110915	1.421548
H	4.185131	3.739117	0.227752
H	-1.405760	2.555628	0.493756

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	1.215692
O2	C21	1.422154
O2	C20	1.329462
O3	C20	1.220119
N4	C14	1.426589
N4	C10	1.404190
N4	C13	1.382942
N5	C9	1.448863
N5	C14	1.328486
N5	H28	1.019311
N6	C12	1.377145
N6	C13	1.341510
N6	H39	1.010620
N7	C20	1.357801
N7	C13	1.303777
C8	C9	1.523252
C8	C11	1.522986
C8	H22	1.095525
C8	H23	1.093787
C9	H25	1.092733
C9	H24	1.089140
C10	C12	1.393678
C10	C15	1.387065
C11	C17	1.521105
C11	H27	1.094236
C11	H26	1.093572
C12	C16	1.381246
C15	C18	1.390227
C15	H29	1.076649
C16	C19	1.386836
C16	H30	1.081513
C17	H31	1.091909
C17	H33	1.091715
C17	H32	1.090905
C18	C19	1.391997
C18	H34	1.081695
C19	H35	1.081600
C21	H37	1.090831
C21	H36	1.090802
C21	H38	1.086992

Solvation input


CPCM Dielectric	-0.02487829Eh
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	-989.20729882	Eh
Nuclear Repulsion	1703.29053158	Eh
Electronic Energy	-2692.49783040	Eh
One Electron Energy	-4729.37378955	Eh
Two Electron Energy	2036.87595915	Eh
Potential Energy	-1974.24248966	Eh
Kinetic Energy	985.03519084	Eh
Virial Ratio	2.00423549
Dispersion correction	-0.016281266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.49347	-20.32604	0.16743
y	-8.64578	9.65431	1.00853
z	6.33661	-6.13781	0.19881
μ [Debye]			2.64724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20729882	Eh
CPCM Dielectric	-0.02487829	Eh
Nuclear Repulsion	1703.29053158	Eh
Dispersion correction	-0.016281266	Eh

Report data

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