benomyl_CONF29_water

Title:	benomyl_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251833
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_CONF29_water
O	-0.687027	-2.717192	0.517951
O	2.555519	2.528475	0.302840
O	0.553651	3.380946	-0.220712
N	-0.881126	-0.462018	0.318536
N	1.121047	-1.434595	1.006539
N	-1.456072	1.593759	-0.179068
N	0.846196	1.147262	0.322612
C	3.325251	-2.264530	0.322599
C	2.085644	-2.506281	1.170638
C	-2.264064	-0.468700	0.070387
C	3.060450	-2.275812	-1.176930
C	-2.609985	0.843755	-0.240257
C	-0.408833	0.827635	0.157666
C	-0.131332	-1.637369	0.614919
C	-3.236947	-1.456635	0.101740
C	-3.903900	1.227346	-0.533592
C	4.319057	-2.009690	-1.988418
C	-4.541977	-1.077656	-0.191728
C	-4.874831	0.237315	-0.505902
C	1.242670	2.426237	0.105939
C	3.143191	3.811192	0.109114
H	4.055268	-3.038770	0.573465
H	3.782495	-1.312471	0.612917
H	2.366217	-2.577980	2.223182
H	1.620493	-3.453174	0.902101
H	2.634882	-3.242616	-1.461191
H	2.306427	-1.525288	-1.428734
H	1.471363	-0.479400	0.942275
H	-3.013554	-2.482048	0.341678
H	-4.142592	2.254768	-0.771356
H	5.086066	-2.761282	-1.792894
H	4.113490	-2.020236	-3.059306
H	4.745747	-1.034668	-1.745719
H	-5.316706	-1.831891	-0.174214
H	-5.901548	0.492138	-0.729793
H	4.204330	3.684670	0.304990
H	3.011746	4.166220	-0.913237
H	2.740591	4.550181	0.802061
H	-1.363056	2.584181	-0.356416

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	1.218285
O2	C21	1.424167
O2	C20	1.331464
O3	C20	1.221850
N4	C14	1.425301
N4	C10	1.405041
N4	C13	1.382803
N5	C9	1.451167
N5	C14	1.327756
N5	H28	1.019435
N6	C12	1.377594
N6	C13	1.340539
N6	H39	1.010465
N7	C20	1.356435
N7	C13	1.305552
C8	C11	1.522772
C8	C9	1.521262
C8	H23	1.095341
C8	H22	1.093301
C9	H24	1.091655
C9	H25	1.088616
C10	C12	1.392372
C10	C15	1.386903
C11	C17	1.520995
C11	H26	1.093902
C11	H27	1.093271
C12	C16	1.381088
C15	C18	1.390270
C15	H29	1.076544
C16	C19	1.386952
C16	H30	1.081250
C17	H33	1.091620
C17	H31	1.091523
C17	H32	1.090491
C18	C19	1.392353
C18	H34	1.081380
C19	H35	1.081300
C21	H37	1.090195
C21	H38	1.090122
C21	H36	1.086458

Solvation input


CPCM Dielectric	-0.03046119Eh
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	-989.19758949	Eh
Nuclear Repulsion	1704.72546440	Eh
Electronic Energy	-2693.92305389	Eh
One Electron Energy	-4732.29619615	Eh
Two Electron Energy	2038.37314226	Eh
Potential Energy	-1974.22834233	Eh
Kinetic Energy	985.03075284	Eh
Virial Ratio	2.00423016
Dispersion correction	-0.016353541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.13512	-20.96726	0.16786
y	-7.64782	8.73270	1.08488
z	-5.39213	5.32852	-0.06361
μ [Debye]			2.79504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19758949	Eh
Final Single Point Energy	-989.21394303
CPCM Dielectric	-0.03046119	Eh
Nuclear Repulsion	1704.7254644	Eh
Dispersion correction	-0.016353541	Eh

Report data

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