benomyl_CONF11_water

Title:	benomyl_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251851
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_CONF11_water
O	-0.339767	-2.588642	0.577913
O	2.506957	2.883603	0.141007
O	0.429066	3.563317	-0.330814
N	-0.690958	-0.359242	0.337894
N	1.402818	-1.181070	0.951623
N	-1.435109	1.641892	-0.156870
N	0.915725	1.368582	0.234529
C	3.470931	-2.133520	-0.001301
C	2.436199	-2.185282	1.115359
C	-2.081783	-0.467254	0.161104
C	2.929840	-2.407215	-1.399956
C	-2.534229	0.812290	-0.148823
C	-0.320381	0.957575	0.135831
C	0.150353	-1.474383	0.622276
C	-2.980319	-1.519893	0.255683
C	-3.865150	1.099945	-0.380990
C	2.381400	-3.814106	-1.588128
C	-4.321661	-1.237777	0.023833
C	-4.761365	0.045528	-0.290699
C	1.202051	2.671739	-0.011515
C	2.982935	4.207702	-0.089155
H	4.250364	-2.862419	0.239374
H	3.957955	-1.154037	0.015802
H	2.931632	-2.012691	2.071853
H	1.971287	-3.166409	1.181355
H	2.158210	-1.673605	-1.651863
H	3.738562	-2.240344	-2.115663
H	1.687609	-0.207658	0.859077
H	-2.674298	-2.523155	0.497670
H	-4.188946	2.103431	-0.619987
H	1.508349	-4.003033	-0.962870
H	2.077632	-3.980023	-2.622464
H	3.133058	-4.567088	-1.342503
H	-5.039772	-2.043526	0.091162
H	-5.813294	0.225019	-0.465204
H	2.838162	4.510349	-1.125905
H	2.504162	4.930829	0.570205
H	4.046764	4.180167	0.127240
H	-1.420630	2.633205	-0.353089

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	1.218096
O2	C21	1.425752
O2	C20	1.330763
O3	C20	1.222444
N4	C14	1.425558
N4	C10	1.406171
N4	C13	1.382810
N5	C9	1.450216
N5	C14	1.327844
N5	H28	1.018431
N6	C12	1.377087
N6	C13	1.340366
N6	H39	1.010650
N7	C20	1.356738
N7	C13	1.306379
C8	C11	1.524442
C8	C9	1.523246
C8	H23	1.094016
C8	H22	1.093953
C9	H24	1.090927
C9	H25	1.087708
C10	C12	1.392119
C10	C15	1.387213
C11	C17	1.521689
C11	H26	1.094099
C11	H27	1.092755
C12	C16	1.381303
C15	C18	1.390159
C15	H29	1.076448
C16	C19	1.386776
C16	H30	1.081179
C17	H33	1.091926
C17	H32	1.090713
C17	H31	1.090348
C18	C19	1.392531
C18	H34	1.081410
C19	H35	1.081306
C21	H36	1.089681
C21	H37	1.089446
C21	H38	1.085964

Solvation input


CPCM Dielectric	-0.02958814Eh
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	-989.19721958	Eh
Nuclear Repulsion	1711.87838620	Eh
Electronic Energy	-2701.07560577	Eh
One Electron Energy	-4746.72736614	Eh
Two Electron Energy	2045.65176036	Eh
Potential Energy	-1974.22448936	Eh
Kinetic Energy	985.02726978	Eh
Virial Ratio	2.00423333
Dispersion correction	-0.016919221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.71628	-16.61323	0.10305
y	-11.34395	12.43946	1.09551
z	-5.27711	5.22137	-0.05574
μ [Debye]			2.80045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19721958	Eh
Final Single Point Energy	-989.2141388
CPCM Dielectric	-0.02958814	Eh
Nuclear Repulsion	1711.8783862	Eh
Dispersion correction	-0.016919221	Eh

Report data

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