benomyl_CONF20_water

Title:	benomyl_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251842
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_CONF20_water
O	-0.865629	-2.736971	-0.564228
O	2.559817	2.314078	0.316064
O	0.555032	3.306749	0.372688
N	-0.976793	-0.483257	-0.301795
N	1.064815	-1.545918	-0.661895
N	-1.522999	1.597687	0.119718
N	0.805247	1.036676	-0.019558
C	3.031034	-2.687331	0.298216
C	1.977090	-2.665127	-0.797585
C	-2.380687	-0.424826	-0.260194
C	3.964331	-1.482499	0.291534
C	-2.706788	0.902215	0.006974
C	-0.474361	0.782085	-0.060316
C	-0.245788	-1.688677	-0.514114
C	-3.382115	-1.367890	-0.437808
C	-4.011346	1.342987	0.116582
C	5.032416	-1.574038	1.369314
C	-4.697352	-0.930893	-0.329571
C	-5.011560	0.397527	-0.055420
C	1.232060	2.298859	0.235460
C	3.186289	3.567811	0.573416
H	3.622173	-3.597785	0.164147
H	2.541483	-2.777915	1.272559
H	1.405054	-3.589743	-0.785071
H	2.462436	-2.608212	-1.775332
H	4.438562	-1.399948	-0.691084
H	3.399004	-0.556407	0.434626
H	1.441148	-0.608010	-0.530529
H	-3.170920	-2.401602	-0.650900
H	-4.239193	2.378835	0.326368
H	5.696956	-0.709658	1.347235
H	4.586826	-1.619917	2.364748
H	5.648043	-2.466552	1.243474
H	-5.494996	-1.648932	-0.462843
H	-6.047063	0.698693	0.023739
H	3.031629	4.271582	-0.245943
H	2.835094	4.014335	1.503984
H	4.248968	3.355731	0.661953
H	-1.409441	2.584816	0.305154

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	1.218866
O2	C21	1.424971
O2	C20	1.330288
O3	C20	1.221900
N4	C14	1.425652
N4	C10	1.405725
N4	C13	1.382693
N5	C9	1.450271
N5	C14	1.326612
N5	H28	1.019095
N6	C12	1.377588
N6	C13	1.340619
N6	H39	1.010795
N7	C20	1.356580
N7	C13	1.305325
C8	C11	1.524043
C8	C9	1.520550
C8	H23	1.094171
C8	H22	1.093776
C9	H25	1.093064
C9	H24	1.087335
C10	C12	1.392393
C10	C15	1.387002
C11	C17	1.520130
C11	H27	1.094402
C11	H26	1.094188
C12	C16	1.381364
C15	C18	1.390155
C15	H29	1.076370
C16	C19	1.387050
C16	H30	1.081159
C17	H32	1.091579
C17	H33	1.091519
C17	H31	1.090529
C18	C19	1.392331
C18	H34	1.081470
C19	H35	1.081311
C21	H36	1.091129
C21	H37	1.090265
C21	H38	1.087246

Solvation input


CPCM Dielectric	-0.02980887Eh
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	-989.19733674	Eh
Nuclear Repulsion	1700.90164442	Eh
Electronic Energy	-2690.09898117	Eh
One Electron Energy	-4724.63821795	Eh
Two Electron Energy	2034.53923678	Eh
Potential Energy	-1974.22175698	Eh
Kinetic Energy	985.02442024	Eh
Virial Ratio	2.00423636
Dispersion correction	-0.016390116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.56959	-23.32407	0.24553
y	-6.54199	7.62468	1.08269
z	4.24336	-4.09826	0.14509
μ [Debye]			2.84585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19733674	Eh
Final Single Point Energy	-989.21372686
CPCM Dielectric	-0.02980887	Eh
Nuclear Repulsion	1700.90164442	Eh
Dispersion correction	-0.016390116	Eh

Report data

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