benomyl_CONF13_gas

Title:	benomyl_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251984
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_CONF13_gas
O	-0.746020	-2.737828	0.241038
O	2.515351	2.520316	0.489063
O	0.502215	3.395217	0.064281
N	-0.916539	-0.468735	0.201403
N	1.086050	-1.509704	0.788114
N	-1.471609	1.632926	-0.091563
N	0.822655	1.120865	0.364100
C	2.916866	-2.805652	-0.262462
C	1.998930	-2.620192	0.940685
C	-2.296091	-0.436190	-0.051408
C	3.830911	-1.614192	-0.524627
C	-2.633416	0.904627	-0.230161
C	-0.430063	0.821368	0.170272
C	-0.180260	-1.682680	0.403611
C	-3.269249	-1.419662	-0.126723
C	-3.926537	1.316195	-0.487002
C	4.766673	-1.843499	-1.702865
C	-4.571307	-1.008995	-0.384090
C	-4.899423	0.330907	-0.562104
C	1.204942	2.424179	0.284780
C	3.074282	3.820825	0.432571
H	2.309325	-3.015388	-1.147926
H	3.525572	-3.699048	-0.089912
H	2.596790	-2.439746	1.837967
H	1.420726	-3.524967	1.119834
H	3.234274	-0.715646	-0.706815
H	4.421165	-1.407411	0.374274
H	1.442297	-0.555138	0.808099
H	-3.031357	-2.461576	0.003511
H	-4.168423	2.361729	-0.621616
H	5.409020	-2.710109	-1.536925
H	4.207870	-2.021859	-2.623083
H	5.412795	-0.982033	-1.872629
H	-5.348428	-1.758213	-0.448138
H	-5.924945	0.610297	-0.761042
H	2.651825	4.480128	1.191872
H	4.137921	3.695395	0.618221
H	2.932255	4.283514	-0.545016
H	-1.324568	2.631340	-0.161569

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	1.208243
O2	C21	1.416658
O2	C20	1.329716
O3	C20	1.218753
N4	C14	1.434105
N4	C10	1.402903
N4	C13	1.379128
N5	C9	1.445618
N5	C14	1.334655
N5	H28	1.019072
N6	C12	1.378196
N6	C13	1.346106
N6	H39	1.011609
N7	C20	1.360538
N7	C13	1.302525
C8	C9	1.524652
C8	C11	1.524397
C8	H23	1.094739
C8	H22	1.094140
C9	H24	1.093212
C9	H25	1.088592
C10	C12	1.394106
C10	C15	1.385614
C11	C17	1.521998
C11	H27	1.095071
C11	H26	1.093871
C12	C16	1.381129
C15	C18	1.389331
C15	H29	1.076633
C16	C19	1.386701
C16	H30	1.081560
C17	H31	1.091402
C17	H32	1.091272
C17	H33	1.090145
C18	C19	1.390930
C18	H34	1.081363
C19	H35	1.081356
C21	H38	1.090839
C21	H36	1.090728
C21	H37	1.086980

Total SCF energy

	Value	Units
Total Energy	-989.18646203	Eh
Nuclear Repulsion	1700.97982136	Eh
Electronic Energy	-2690.16628339	Eh
One Electron Energy	-4724.34040932	Eh
Two Electron Energy	2034.17412593	Eh
Potential Energy	-1974.25320915	Eh
Kinetic Energy	985.06674712	Eh
Virial Ratio	2.00418217
Dispersion correction	-0.016213982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.41584	-22.25617	0.15967
y	-7.23372	7.91678	0.68306
z	-4.29364	4.31356	0.01993
μ [Debye]			1.78371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18646203	Eh
Final Single Point Energy	-989.20267601
Nuclear Repulsion	1700.97982136	Eh
Dispersion correction	-0.016213982	Eh

Report data

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