benomyl_CONF28_water

Title:	benomyl_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251834
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF28_water
O	-0.689834	-2.725072	0.183632
O	2.536665	2.494003	0.450779
O	0.559592	3.386144	-0.102156
N	-0.914796	-0.464879	0.250619
N	1.068342	-1.494041	0.918330
N	-1.478956	1.615564	-0.145145
N	0.814451	1.132563	0.373832
C	2.839002	-2.787665	-0.252040
C	2.005855	-2.597199	1.007807
C	-2.294041	-0.454677	-0.011247
C	3.778121	-1.624473	-0.546762
C	-2.634435	0.872844	-0.256712
C	-0.437821	0.829536	0.167053
C	-0.159563	-1.658378	0.436285
C	-3.268301	-1.440928	-0.023642
C	-3.926834	1.271781	-0.536563
C	4.634508	-1.866635	-1.779958
C	-4.571706	-1.046104	-0.302648
C	-4.899339	0.282776	-0.559136
C	1.228932	2.413762	0.213508
C	3.145520	3.774070	0.313979
H	2.176564	-2.962909	-1.105451
H	3.426476	-3.701748	-0.125411
H	2.660158	-2.396139	1.856940
H	1.459745	-3.508016	1.245553
H	3.206762	-0.701365	-0.681184
H	4.424984	-1.458297	0.320108
H	1.426713	-0.541634	0.944138
H	-3.045952	-2.476034	0.173384
H	-4.164720	2.309482	-0.724947
H	4.018904	-2.001282	-2.671225
H	5.307674	-1.029768	-1.969339
H	5.247457	-2.762625	-1.666015
H	-5.349013	-1.797711	-0.319441
H	-5.924765	0.550098	-0.774336
H	4.197594	3.628420	0.542867
H	3.054187	4.158831	-0.701898
H	2.728229	4.498979	1.013035
H	-1.381145	2.613812	-0.266885

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	1.217726
O2	C21	1.424075
O2	C20	1.331504
O3	C20	1.221960
N4	C14	1.424531
N4	C10	1.403921
N4	C13	1.382027
N5	C9	1.450481
N5	C14	1.329332
N5	H28	1.017927
N6	C12	1.378119
N6	C13	1.341369
N6	H39	1.010389
N7	C20	1.356086
N7	C13	1.304902
C8	C11	1.523752
C8	C9	1.522375
C8	H22	1.094461
C8	H23	1.093942
C9	H24	1.090672
C9	H25	1.088277
C10	C12	1.392276
C10	C15	1.386372
C11	C17	1.520794
C11	H27	1.094308
C11	H26	1.093914
C12	C16	1.381218
C15	C18	1.390178
C15	H29	1.076895
C16	C19	1.387230
C16	H30	1.081158
C17	H33	1.091553
C17	H31	1.091538
C17	H32	1.090580
C18	C19	1.392498
C18	H34	1.081389
C19	H35	1.081328
C21	H37	1.090132
C21	H38	1.090094
C21	H36	1.086491

Solvation input


CPCM Dielectric	-0.03053621Eh
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	-989.19807675	Eh
Nuclear Repulsion	1702.76155730	Eh
Electronic Energy	-2691.95963404	Eh
One Electron Energy	-4728.37179160	Eh
Two Electron Energy	2036.41215756	Eh
Potential Energy	-1974.22583177	Eh
Kinetic Energy	985.02775502	Eh
Virial Ratio	2.00423371
Dispersion correction	-0.016417949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.03823	-21.92006	0.11818
y	-7.37807	8.44273	1.06466
z	-4.44840	4.60257	0.15416
μ [Debye]			2.75081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19807675	Eh
CPCM Dielectric	-0.03053621	Eh
Nuclear Repulsion	1702.7615573	Eh
Dispersion correction	-0.016417949	Eh

Report data

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