benomyl_CONF27_water

Title:	benomyl_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251835
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_CONF27_water
O	-0.666404	-2.703173	0.544689
O	2.551083	2.557820	0.288110
O	0.543888	3.397423	-0.234940
N	-0.869342	-0.451370	0.322182
N	1.136734	-1.408915	1.021024
N	-1.454782	1.597364	-0.191975
N	0.850461	1.165909	0.310113
C	3.322867	-2.275899	0.316361
C	2.103042	-2.475691	1.202882
C	-2.252599	-0.466682	0.075678
C	3.021405	-2.339421	-1.174836
C	-2.604950	0.841327	-0.246268
C	-0.403364	0.838907	0.149389
C	-0.114423	-1.620557	0.630456
C	-3.220567	-1.459121	0.116964
C	-3.900922	1.215595	-0.542842
C	4.264267	-2.125311	-2.024790
C	-4.527452	-1.089552	-0.180042
C	-4.866690	0.220786	-0.506623
C	1.238674	2.447124	0.092596
C	3.130871	3.844129	0.093257
H	4.052372	-3.047218	0.577870
H	3.795114	-1.318248	0.560613
H	2.408862	-2.504608	2.250428
H	1.627797	-3.430798	0.986448
H	2.574083	-3.308903	-1.412793
H	2.273708	-1.586525	-1.437946
H	1.484015	-0.453357	0.947850
H	-2.991681	-2.481143	0.365918
H	-4.145609	2.239329	-0.790271
H	4.033234	-2.175804	-3.089369
H	4.711837	-1.148320	-1.832494
H	5.024063	-2.880853	-1.816675
H	-5.298410	-1.847467	-0.155692
H	-5.894603	0.468543	-0.733001
H	2.720693	4.582148	0.782760
H	4.192068	3.725189	0.293779
H	3.001024	4.195346	-0.930493
H	-1.365337	2.586849	-0.376893

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	1.218235
O2	C21	1.424329
O2	C20	1.331502
O3	C20	1.221915
N4	C14	1.425459
N4	C10	1.405133
N4	C13	1.382681
N5	C9	1.450805
N5	C14	1.327678
N5	H28	1.019338
N6	C12	1.377471
N6	C13	1.340622
N6	H39	1.010582
N7	C20	1.356295
N7	C13	1.305695
C8	C11	1.522689
C8	C9	1.521121
C8	H23	1.095341
C8	H22	1.093388
C9	H24	1.091657
C9	H25	1.088545
C10	C12	1.392368
C10	C15	1.386940
C11	C17	1.520845
C11	H26	1.093899
C11	H27	1.093220
C12	C16	1.381150
C15	C18	1.390231
C15	H29	1.076520
C16	C19	1.386962
C16	H30	1.081260
C17	H32	1.091700
C17	H33	1.091534
C17	H31	1.090529
C18	C19	1.392380
C18	H34	1.081390
C19	H35	1.081312
C21	H36	1.090107
C21	H38	1.090082
C21	H37	1.086506

Solvation input


CPCM Dielectric	-0.03048321Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.19772548	Eh
Nuclear Repulsion	1704.04791476	Eh
Electronic Energy	-2693.24564024	Eh
One Electron Energy	-4730.94986657	Eh
Two Electron Energy	2037.70422633	Eh
Potential Energy	-1974.22825474	Eh
Kinetic Energy	985.03052926	Eh
Virial Ratio	2.00423052
Dispersion correction	-0.016325974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.93789	-20.77774	0.16015
y	-7.98039	9.05716	1.07677
z	-5.44451	5.37610	-0.06840
μ [Debye]			2.77248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19772548	Eh
Final Single Point Energy	-989.21405146
CPCM Dielectric	-0.03048321	Eh
Nuclear Repulsion	1704.04791476	Eh
Dispersion correction	-0.016325974	Eh

Report data

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