benomyl_CONF78_gas

Title:	benomyl_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251924
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_CONF78_gas
O	-0.515700	-2.718798	0.448581
O	2.517055	2.686635	0.420593
O	0.459657	3.458879	0.008184
N	-0.773132	-0.465406	0.248142
N	1.297564	-1.402520	0.786567
N	-1.431804	1.599824	-0.085829
N	0.890187	1.208231	0.347612
C	2.781427	-3.134921	-0.256335
C	2.220713	-2.493697	1.010148
C	-2.156263	-0.504623	0.014602
C	3.801092	-2.305657	-1.034006
C	-2.558939	0.813786	-0.192631
C	-0.348884	0.845393	0.179275
C	0.016545	-1.634479	0.498064
C	-3.081494	-1.535250	-0.031018
C	-3.872353	1.156939	-0.446735
C	3.261764	-1.057180	-1.722903
C	-4.403527	-1.193545	-0.286983
C	-4.797257	0.124689	-0.491176
C	1.209475	2.526420	0.238129
C	3.013457	4.011133	0.338605
H	1.952328	-3.425028	-0.907198
H	3.261483	-4.069641	0.047799
H	3.036800	-2.099979	1.619700
H	1.720164	-3.255110	1.609042
H	4.623975	-2.029103	-0.366822
H	4.245407	-2.954317	-1.793504
H	1.625110	-0.439991	0.747657
H	-2.792938	-2.560947	0.122511
H	-4.165795	2.186114	-0.603035
H	2.385034	-1.288734	-2.330279
H	2.976817	-0.271450	-1.025127
H	4.015630	-0.631869	-2.386190
H	-5.143970	-1.980532	-0.328008
H	-5.836536	0.350137	-0.686906
H	2.840247	4.451764	-0.644055
H	2.567641	4.661041	1.092674
H	4.083599	3.939001	0.514977
H	-1.337874	2.602070	-0.182417

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	1.208917
O2	C21	1.416839
O2	C20	1.329935
O3	C20	1.218434
N4	C14	1.432753
N4	C10	1.403257
N4	C13	1.379465
N5	C9	1.446672
N5	C14	1.333435
N5	H28	1.017478
N6	C12	1.378294
N6	C13	1.346166
N6	H39	1.011261
N7	C20	1.360718
N7	C13	1.302031
C8	C11	1.527144
C8	C9	1.526286
C8	H23	1.093916
C8	H22	1.093247
C9	H24	1.092046
C9	H25	1.090400
C10	C12	1.394021
C10	C15	1.385758
C11	C17	1.524516
C11	H26	1.094876
C11	H27	1.093166
C12	C16	1.381079
C15	C18	1.389263
C15	H29	1.076518
C16	C19	1.386709
C16	H30	1.081545
C17	H31	1.091411
C17	H33	1.090483
C17	H32	1.088787
C18	C19	1.390848
C18	H34	1.081336
C19	H35	1.081313
C21	H36	1.090769
C21	H37	1.090758
C21	H38	1.086975

Total SCF energy

	Value	Units
Total Energy	-989.18380650	Eh
Nuclear Repulsion	1719.75306490	Eh
Electronic Energy	-2708.93687140	Eh
One Electron Energy	-4761.94482004	Eh
Two Electron Energy	2053.00794864	Eh
Potential Energy	-1974.25303922	Eh
Kinetic Energy	985.06923272	Eh
Virial Ratio	2.00417694
Dispersion correction	-0.017328490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.83441	-18.71496	0.11944
y	-6.83573	7.48081	0.64508
z	-5.16443	5.10412	-0.06032
μ [Debye]			1.67456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.1838065	Eh
Final Single Point Energy	-989.20113499
Nuclear Repulsion	1719.7530649	Eh
Dispersion correction	-0.017328490	Eh

Report data

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