benomyl_CONF70_water

Title:	benomyl_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251800
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_CONF70_water
O	-0.529986	-2.518096	0.267132
O	2.404093	2.885838	0.334824
O	0.381712	3.650180	-0.244175
N	-0.870246	-0.271531	0.205324
N	1.163952	-1.159984	0.920563
N	-1.546194	1.756905	-0.275290
N	0.768190	1.422976	0.267443
C	2.965237	-2.439250	-0.204004
C	2.157777	-2.204637	1.064286
C	-2.247049	-0.347991	-0.059299
C	4.027747	-3.512744	-0.012739
C	-2.658636	0.947614	-0.359407
C	-0.464713	1.043031	0.070686
C	-0.055372	-1.412542	0.456502
C	-3.165732	-1.386080	-0.034658
C	-3.969500	1.262970	-0.659392
C	4.895342	-3.701433	-1.246878
C	-4.487405	-1.075328	-0.332687
C	-4.886184	0.221953	-0.644103
C	1.104764	2.724476	0.090111
C	2.938390	4.197839	0.190715
H	3.441501	-1.500901	-0.503244
H	2.293004	-2.723139	-1.018915
H	2.821841	-1.906120	1.875238
H	1.668381	-3.123178	1.384735
H	4.660699	-3.249616	0.839729
H	3.546361	-4.459835	0.246300
H	1.475865	-0.191562	0.897221
H	-2.888476	-2.398543	0.205211
H	-4.263480	2.277259	-0.891255
H	5.421590	-2.780711	-1.503926
H	5.646562	-4.476478	-1.091224
H	4.298196	-3.991164	-2.112978
H	-5.222105	-1.868665	-0.320312
H	-5.923567	0.423492	-0.872879
H	2.832375	4.568782	-0.828270
H	2.474833	4.901673	0.881035
H	3.995103	4.115828	0.427832
H	-1.506371	2.754013	-0.432777

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	1.217936
O2	C21	1.423934
O2	C20	1.331983
O3	C20	1.221261
N4	C14	1.424435
N4	C10	1.404086
N4	C13	1.382265
N5	C9	1.449015
N5	C14	1.328868
N5	H28	1.017682
N6	C12	1.378243
N6	C13	1.341237
N6	H39	1.010254
N7	C20	1.355961
N7	C13	1.305037
C8	C11	1.522465
C8	C9	1.521708
C8	H22	1.094016
C8	H23	1.093878
C9	H24	1.089833
C9	H25	1.088997
C10	C12	1.392143
C10	C15	1.386439
C11	C17	1.520337
C11	H26	1.093877
C11	H27	1.093533
C12	C16	1.381233
C15	C18	1.390039
C15	H29	1.076796
C16	C19	1.387177
C16	H30	1.081188
C17	H31	1.091210
C17	H33	1.091172
C17	H32	1.090529
C18	C19	1.392459
C18	H34	1.081351
C19	H35	1.081258
C21	H36	1.089573
C21	H37	1.089408
C21	H38	1.086091

Solvation input


CPCM Dielectric	-0.03118051Eh
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	-989.19902149	Eh
Nuclear Repulsion	1673.42160006	Eh
Electronic Energy	-2662.62062155	Eh
One Electron Energy	-4669.69891544	Eh
Two Electron Energy	2007.07829389	Eh
Potential Energy	-1974.24014724	Eh
Kinetic Energy	985.04112575	Eh
Virial Ratio	2.00422104
Dispersion correction	-0.015411280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.79899	-22.73626	0.06273
y	-13.11352	14.16555	1.05204
z	-2.53670	2.63238	0.09568
μ [Debye]			2.68984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19902149	Eh
Final Single Point Energy	-989.21443277
CPCM Dielectric	-0.03118051	Eh
Nuclear Repulsion	1673.42160006	Eh
Dispersion correction	-0.015411280	Eh

Report data

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