benomyl_CONF47_water

Title:	benomyl_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251814
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_CONF47_water
O	-0.650657	-2.671425	0.641711
O	2.524002	2.624426	0.328154
O	0.513695	3.431255	-0.231380
N	-0.858749	-0.430621	0.330375
N	1.168950	-1.370032	1.004715
N	-1.456889	1.607099	-0.215447
N	0.845536	1.204649	0.320283
C	2.753781	-2.932012	-0.101725
C	2.105489	-2.461881	1.193416
C	-2.239374	-0.461646	0.066495
C	3.596278	-1.863589	-0.786773
C	-2.598602	0.839316	-0.276702
C	-0.403121	0.863046	0.147596
C	-0.097207	-1.586208	0.663528
C	-3.200733	-1.461134	0.101224
C	-3.891621	1.200198	-0.600642
C	4.241440	-2.361387	-2.070551
C	-4.505105	-1.105016	-0.222809
C	-4.849995	0.198512	-0.570007
C	1.217860	2.492023	0.108992
C	3.084304	3.923098	0.160283
H	1.981124	-3.296412	-0.785487
H	3.384366	-3.793310	0.137745
H	2.870999	-2.109037	1.885271
H	1.596015	-3.288706	1.685911
H	2.980498	-0.989018	-1.013768
H	4.372036	-1.519343	-0.095990
H	1.527164	-0.425447	0.881113
H	-2.971615	-2.478944	0.365879
H	-4.138415	2.218964	-0.865148
H	4.838546	-1.581069	-2.543841
H	4.900117	-3.210928	-1.881951
H	3.488827	-2.682514	-2.792919
H	-5.269962	-1.869161	-0.203125
H	-5.875533	0.435100	-0.817881
H	4.142744	3.820219	0.382663
H	2.969805	4.284342	-0.861724
H	2.645415	4.644688	0.849463
H	-1.374263	2.595556	-0.409802

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	1.218392
O2	C21	1.424313
O2	C20	1.331003
O3	C20	1.222235
N4	C14	1.423488
N4	C10	1.405959
N4	C13	1.383683
N5	C9	1.450809
N5	C14	1.329020
N5	H28	1.017760
N6	C12	1.377226
N6	C13	1.340090
N6	H39	1.010766
N7	C20	1.356687
N7	C13	1.306008
C8	C11	1.523358
C8	C9	1.522726
C8	H22	1.094220
C8	H23	1.093992
C9	H24	1.090490
C9	H25	1.088924
C10	C12	1.392599
C10	C15	1.387225
C11	C17	1.520567
C11	H27	1.094297
C11	H26	1.093429
C12	C16	1.380967
C15	C18	1.390397
C15	H29	1.076325
C16	C19	1.386649
C16	H30	1.081090
C17	H33	1.091496
C17	H32	1.091396
C17	H31	1.090612
C18	C19	1.392365
C18	H34	1.081347
C19	H35	1.081269
C21	H38	1.090085
C21	H37	1.090003
C21	H36	1.086431

Solvation input


CPCM Dielectric	-0.03045949Eh
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	-989.19883665	Eh
Nuclear Repulsion	1700.91770743	Eh
Electronic Energy	-2690.11654408	Eh
One Electron Energy	-4724.67531894	Eh
Two Electron Energy	2034.55877486	Eh
Potential Energy	-1974.22378745	Eh
Kinetic Energy	985.02495080	Eh
Virial Ratio	2.00423734
Dispersion correction	-0.016258375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81168	-20.66871	0.14298
y	-8.75426	9.84282	1.08856
z	-5.66385	5.48369	-0.18016
μ [Debye]			2.82798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19883665	Eh
Final Single Point Energy	-989.21509502
CPCM Dielectric	-0.03045949	Eh
Nuclear Repulsion	1700.91770743	Eh
Dispersion correction	-0.016258375	Eh

Report data

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