benomyl_CONF10_water

Title:	benomyl_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397168
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF10_water
O	-0.305882	-2.560612	-0.597224
O	2.495995	2.928744	-0.109475
O	0.394395	3.621523	0.221903
N	-0.674566	-0.336940	-0.326561
N	1.434179	-1.137742	-0.918149
N	-1.442452	1.662443	0.139441
N	0.913156	1.408403	-0.231508
C	3.452029	-2.174145	0.064987
C	2.470569	-2.134878	-1.099965
C	-2.063120	-0.459250	-0.145488
C	2.849939	-2.568436	1.409062
C	-2.531438	0.819212	0.146339
C	-0.319360	0.986346	-0.141629
C	0.177640	-1.442994	-0.616034
C	-2.947984	-1.525114	-0.216404
C	-3.864874	1.092684	0.380747
C	2.326703	-3.996600	1.457356
C	-4.291849	-1.257268	0.018185
C	-4.747380	0.024899	0.313078
C	1.184013	2.720035	-0.016977
C	2.957054	4.262903	0.081283
H	3.930940	-1.194544	0.152682
H	4.247557	-2.876944	-0.199407
H	2.006779	-3.105270	-1.262041
H	3.012283	-1.894279	-2.015586
H	3.619075	-2.443995	2.175250
H	2.050404	-1.872352	1.679853
H	1.712846	-0.164102	-0.809850
H	-2.629408	-2.528008	-0.442639
H	-4.199604	2.095936	0.605437
H	1.491158	-4.151633	0.774394
H	3.107979	-4.712039	1.192821
H	1.975516	-4.250830	2.458215
H	-4.998816	-2.074063	-0.031495
H	-5.800697	0.192421	0.491181
H	2.701690	4.642618	1.070606
H	4.038643	4.219734	-0.012171
H	2.562452	4.939070	-0.677332
H	-1.438773	2.657445	0.317432

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	1.217874
O2	C21	1.424410
O2	C20	1.331695
O3	C20	1.221982
N4	C14	1.425975
N4	C10	1.405642
N4	C13	1.382555
N5	C9	1.449635
N5	H28	1.018508
N5	C14	1.327909
N6	C12	1.377308
N6	C13	1.340688
N6	H39	1.010803
N7	C20	1.356380
N7	C13	1.305874
C8	C9	1.523784
C8	H23	1.093936
C8	C11	1.524636
C8	H22	1.093922
C9	H25	1.090735
C9	H24	1.087672
C10	C15	1.387112
C10	C12	1.392462
C11	H26	1.092749
C11	C17	1.521762
C11	H27	1.094128
C12	C16	1.381226
C15	C18	1.390233
C15	H29	1.076322
C16	H30	1.081224
C16	C19	1.386925
C17	H32	1.091890
C17	H33	1.090726
C17	H31	1.090233
C18	C19	1.392272
C18	H34	1.081399
C19	H35	1.081324
C21	H37	1.086477
C21	H36	1.090025
C21	H38	1.090142

Solvation input


CPCM Dielectric	-0.02948871Eh
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	-989.19733794	Eh
Nuclear Repulsion	1709.99057892	Eh
Electronic Energy	-2699.18791687	Eh
One Electron Energy	-4742.95192313	Eh
Two Electron Energy	2043.76400626	Eh
Potential Energy	-1974.22630811	Eh
Kinetic Energy	985.02897016	Eh
Virial Ratio	2.00423172
Dispersion correction	-0.016856576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.47883	-16.38183	0.09700
y	-12.01027	13.08914	1.07887
z	5.19288	-5.05958	0.13330
μ [Debye]			2.77410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19733794	Eh
Final Single Point Energy	-989.21419452
CPCM Dielectric	-0.02948871	Eh
Nuclear Repulsion	1709.99057892	Eh
Dispersion correction	-0.016856576	Eh

Report data

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