benomyl_CONF15_water

Title:	benomyl_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251848
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF15_water
O	-0.499640	-2.607497	-0.764787
O	2.531357	2.716343	-0.019124
O	0.480849	3.451235	0.493226
N	-0.783483	-0.384613	-0.402801
N	1.276914	-1.232822	-1.087244
N	-1.455117	1.601491	0.234603
N	0.881513	1.276144	-0.200089
C	3.303954	-2.316456	-0.186035
C	2.277453	-2.258851	-1.307809
C	-2.174696	-0.458406	-0.220090
C	2.727011	-2.697649	1.170282
C	-2.582146	0.811098	0.180445
C	-0.366383	0.901881	-0.116053
C	0.020286	-1.507019	-0.757203
C	-3.107668	-1.471760	-0.381208
C	-3.901323	1.124878	0.442973
C	3.794758	-2.758656	2.252045
C	-4.437827	-1.162767	-0.120286
C	-4.832619	0.108896	0.286804
C	1.217913	2.549404	0.124088
C	3.060158	4.003204	0.285893
H	3.814410	-1.350317	-0.113347
H	4.069224	-3.041501	-0.477320
H	1.782275	-3.220782	-1.424525
H	2.779457	-2.047393	-2.252774
H	1.958916	-1.977449	1.466006
H	2.224658	-3.666308	1.092952
H	1.594424	-0.277077	-0.937055
H	-2.835412	-2.465218	-0.694396
H	-4.189795	2.120193	0.751783
H	4.291588	-1.793937	2.371378
H	3.369766	-3.030325	3.218879
H	4.563338	-3.495605	2.011624
H	-5.182692	-1.937735	-0.239088
H	-5.877127	0.309482	0.481973
H	4.130821	3.932798	0.114918
H	2.648109	4.775743	-0.363608
H	2.885114	4.276101	1.326690
H	-1.406033	2.576678	0.495434

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	1.217141
O2	C21	1.424316
O2	C20	1.331733
O3	C20	1.221812
N4	C14	1.425286
N4	C10	1.405099
N4	C13	1.382485
N5	C9	1.449987
N5	C14	1.327865
N5	H28	1.018243
N6	C12	1.377624
N6	C13	1.340804
N6	H39	1.010659
N7	C20	1.356262
N7	C13	1.305519
C8	C11	1.522421
C8	C9	1.521644
C8	H22	1.095113
C8	H23	1.093698
C9	H25	1.090725
C9	H24	1.088180
C10	C12	1.392151
C10	C15	1.386824
C11	C17	1.521189
C11	H27	1.093910
C11	H26	1.093668
C12	C16	1.381161
C15	C18	1.390281
C15	H29	1.076647
C16	C19	1.387055
C16	H30	1.081310
C17	H31	1.091679
C17	H33	1.091610
C17	H32	1.090500
C18	C19	1.392376
C18	H34	1.081440
C19	H35	1.081352
C21	H37	1.090162
C21	H38	1.090125
C21	H36	1.086512

Solvation input


CPCM Dielectric	-0.03059862Eh
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	-989.19825085	Eh
Nuclear Repulsion	1702.88510221	Eh
Electronic Energy	-2692.08335306	Eh
One Electron Energy	-4728.67791506	Eh
Two Electron Energy	2036.59456200	Eh
Potential Energy	-1974.23562340	Eh
Kinetic Energy	985.03737255	Eh
Virial Ratio	2.00422408
Dispersion correction	-0.016312828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.39498	-19.29133	0.10365
y	-9.76565	10.82159	1.05594
z	6.29512	-6.18217	0.11295
μ [Debye]			2.71212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19825085	Eh
CPCM Dielectric	-0.03059862	Eh
Nuclear Repulsion	1702.88510221	Eh
Dispersion correction	-0.016312828	Eh

Report data

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