benomyl_CONF84_octanol

Title:	benomyl_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251857
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_CONF84_octanol
O	-0.548002	-2.530263	-0.278519
O	2.400719	2.899196	-0.062121
O	0.310608	3.675591	0.111021
N	-0.856600	-0.281057	-0.201130
N	1.274364	-1.189907	-0.456265
N	-1.586509	1.773781	0.021089
N	0.778747	1.420594	-0.134755
C	3.170328	-2.191612	0.744772
C	2.281793	-2.229366	-0.492895
C	-2.258468	-0.345311	-0.135629
C	4.333600	-3.176367	0.683262
C	-2.702804	0.968198	0.004038
C	-0.469010	1.042559	-0.103403
C	-0.023355	-1.433734	-0.311441
C	-3.173812	-1.386044	-0.192753
C	-4.040426	1.300476	0.096296
C	3.912194	-4.639151	0.674172
C	-4.521793	-1.058089	-0.101517
C	-4.953080	0.257638	0.041905
C	1.081901	2.738729	-0.017001
C	2.896589	4.227800	0.049865
H	2.561681	-2.389122	1.632381
H	3.568578	-1.179074	0.859732
H	1.787258	-3.193122	-0.596643
H	2.890059	-2.085928	-1.389813
H	4.944010	-2.963867	-0.199992
H	4.980879	-2.997379	1.545329
H	1.575534	-0.216817	-0.421672
H	-2.874074	-2.414121	-0.303273
H	-4.355948	2.329196	0.205630
H	4.782053	-5.296097	0.719774
H	3.279846	-4.873989	1.532917
H	3.357297	-4.907075	-0.226138
H	-5.252274	-1.854765	-0.143772
H	-6.011086	0.471535	0.111116
H	2.548102	4.862085	-0.766171
H	2.622106	4.685200	1.001279
H	3.979287	4.147129	-0.003675
H	-1.560497	2.780476	0.109996

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	1.216024
O2	C21	1.422539
O2	C20	1.329310
O3	C20	1.220243
N4	C14	1.426580
N4	C10	1.404868
N4	C13	1.382655
N5	C9	1.448009
N5	C14	1.328345
N5	H28	1.019217
N6	C12	1.376724
N6	C13	1.341264
N6	H39	1.010948
N7	C20	1.357663
N7	C13	1.304144
C8	C11	1.525361
C8	C9	1.524054
C8	H22	1.094217
C8	H23	1.094099
C9	H25	1.093171
C9	H24	1.088188
C10	C12	1.393645
C10	C15	1.387171
C11	C17	1.522302
C11	H26	1.094484
C11	H27	1.092779
C12	C16	1.381359
C15	C18	1.390299
C15	H29	1.076569
C16	C19	1.386869
C16	H30	1.081560
C17	H32	1.091996
C17	H31	1.091014
C17	H33	1.090987
C18	C19	1.392019
C18	H34	1.081703
C19	H35	1.081628
C21	H37	1.090754
C21	H36	1.090722
C21	H38	1.087019

Solvation input


CPCM Dielectric	-0.02501499Eh
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	-989.20702240	Eh
Nuclear Repulsion	1675.13923697	Eh
Electronic Energy	-2664.34625937	Eh
One Electron Energy	-4673.07212162	Eh
Two Electron Energy	2008.72586225	Eh
Potential Energy	-1974.23870419	Eh
Kinetic Energy	985.03168179	Eh
Virial Ratio	2.00423879
Dispersion correction	-0.015517824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.52877	-21.34960	0.17917
y	-14.23770	15.27798	1.04028
z	3.40294	-3.34708	0.05586
μ [Debye]			2.68688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.2070224	Eh
Final Single Point Energy	-989.22254023
CPCM Dielectric	-0.02501499	Eh
Nuclear Repulsion	1675.13923697	Eh
Dispersion correction	-0.015517824	Eh

Report data

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