benomyl_CONF31_water

Title:	benomyl_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251830
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF31_water
O	-0.470596	-2.638989	0.504184
O	2.544752	2.718723	0.196120
O	0.482856	3.518692	-0.145094
N	-0.774401	-0.396039	0.316084
N	1.236099	-1.268113	1.108987
N	-1.438757	1.630651	-0.186697
N	0.888356	1.276919	0.281092
C	3.298627	-2.328820	0.248214
C	2.232472	-2.297620	1.333646
C	-2.156168	-0.463641	0.073006
C	2.772531	-2.662227	-1.140954
C	-2.559814	0.831489	-0.240380
C	-0.356934	0.910210	0.143814
C	0.021762	-1.533333	0.638501
C	-3.084162	-1.493065	0.117004
C	-3.871149	1.155998	-0.528326
C	3.883916	-2.710857	-2.178491
C	-4.406130	-1.173456	-0.170931
C	-4.797297	0.124033	-0.490878
C	1.224955	2.576364	0.087260
C	3.074952	4.029417	0.024536
H	4.046586	-3.069699	0.544982
H	3.818400	-1.365263	0.225258
H	2.700364	-2.106309	2.299843
H	1.735235	-3.262505	1.411641
H	2.251643	-3.623674	-1.113038
H	2.030461	-1.919840	-1.448165
H	1.554408	-0.303656	1.040140
H	-2.813660	-2.506241	0.361086
H	-4.157434	2.170217	-0.770169
H	4.630090	-3.466728	-1.926799
H	3.495858	-2.948748	-3.169460
H	4.400096	-1.751595	-2.249780
H	-5.147126	-1.960636	-0.144877
H	-5.835196	0.332474	-0.711262
H	4.153986	3.924275	0.085572
H	2.815258	4.449095	-0.946467
H	2.740122	4.705692	0.810394
H	-1.390387	2.625126	-0.359033

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	1.217757
O2	C21	1.424244
O2	C20	1.331909
O3	C20	1.221753
N4	C14	1.425225
N4	C10	1.404613
N4	C13	1.382115
N5	C9	1.450212
N5	C14	1.329027
N5	H28	1.017958
N6	C12	1.377792
N6	C13	1.341124
N6	H39	1.010455
N7	C20	1.356255
N7	C13	1.305400
C8	C11	1.522408
C8	C9	1.521783
C8	H23	1.095049
C8	H22	1.093808
C9	H24	1.090440
C9	H25	1.088270
C10	C12	1.392301
C10	C15	1.386659
C11	C17	1.521192
C11	H26	1.093839
C11	H27	1.093702
C12	C16	1.381238
C15	C18	1.390200
C15	H29	1.076695
C16	C19	1.387121
C16	H30	1.081243
C17	H33	1.091654
C17	H31	1.091543
C17	H32	1.090505
C18	C19	1.392428
C18	H34	1.081391
C19	H35	1.081319
C21	H38	1.089510
C21	H37	1.089228
C21	H36	1.085861

Solvation input


CPCM Dielectric	-0.03085189Eh
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	-989.19815313	Eh
Nuclear Repulsion	1703.37169908	Eh
Electronic Energy	-2692.56985221	Eh
One Electron Energy	-4729.68047824	Eh
Two Electron Energy	2037.11062603	Eh
Potential Energy	-1974.23130232	Eh
Kinetic Energy	985.03314919	Eh
Virial Ratio	2.00422829
Dispersion correction	-0.016374603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.52404	-19.44483	0.07920
y	-9.64877	10.69689	1.04811
z	-5.61206	5.62335	0.01130
μ [Debye]			2.67184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19815313	Eh
CPCM Dielectric	-0.03085189	Eh
Nuclear Repulsion	1703.37169908	Eh
Dispersion correction	-0.016374603	Eh

Report data

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