benomyl_CONF31_gas

Title:	benomyl_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251964
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_CONF31_gas
O	-0.606593	-2.611918	0.758750
O	2.494304	2.738773	0.227843
O	0.442526	3.487481	-0.249560
N	-0.826199	-0.387007	0.341247
N	1.242364	-1.299641	0.915718
N	-1.463281	1.648135	-0.173306
N	0.856646	1.270231	0.278532
C	3.347244	-2.377492	0.233385
C	2.190886	-2.345352	1.225351
C	-2.212023	-0.429026	0.122984
C	2.921310	-2.679588	-1.197067
C	-2.600407	0.870230	-0.200454
C	-0.387369	0.907121	0.150997
C	-0.050268	-1.541324	0.690321
C	-3.150865	-1.447010	0.175627
C	-3.910861	1.206174	-0.478247
C	4.103957	-2.763578	-2.151045
C	-4.470244	-1.112573	-0.103192
C	-4.849051	0.186484	-0.424397
C	1.185577	2.572221	0.059238
C	2.999727	4.046494	0.024832
H	4.060551	-3.134245	0.574203
H	3.884935	-1.423546	0.264578
H	2.576342	-2.191833	2.237289
H	1.666023	-3.299419	1.227152
H	2.361739	-3.619402	-1.217906
H	2.229126	-1.908078	-1.543118
H	1.570888	-0.341082	0.798190
H	-2.875002	-2.458267	0.420290
H	-4.191121	2.220871	-0.726468
H	4.796546	-3.554535	-1.858314
H	3.779708	-2.972076	-3.170561
H	4.664833	-1.827685	-2.169862
H	-5.220514	-1.890537	-0.068536
H	-5.886582	0.406550	-0.635103
H	4.071390	3.981288	0.196710
H	2.819382	4.400243	-0.991322
H	2.566666	4.764363	0.722941
H	-1.357276	2.637114	-0.356907

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	1.208450
O2	C21	1.416616
O2	C20	1.330013
O3	C20	1.218680
N4	C14	1.434005
N4	C10	1.403536
N4	C13	1.379686
N5	C9	1.445364
N5	C14	1.334208
N5	H28	1.020086
N6	C12	1.378016
N6	C13	1.346054
N6	H39	1.011447
N7	C20	1.360685
N7	C13	1.302186
C8	C9	1.523874
C8	C11	1.522785
C8	H23	1.095490
C8	H22	1.094367
C9	H24	1.093692
C9	H25	1.088911
C10	C12	1.394102
C10	C15	1.385816
C11	C17	1.521769
C11	H26	1.093986
C11	H27	1.092748
C12	C16	1.381056
C15	C18	1.389370
C15	H29	1.076383
C16	C19	1.386675
C16	H30	1.081559
C17	H31	1.091322
C17	H33	1.091252
C17	H32	1.089964
C18	C19	1.390761
C18	H34	1.081358
C19	H35	1.081340
C21	H38	1.090978
C21	H37	1.090977
C21	H36	1.087316

Total SCF energy

	Value	Units
Total Energy	-989.18625386	Eh
Nuclear Repulsion	1697.37409610	Eh
Electronic Energy	-2686.56034996	Eh
One Electron Energy	-4717.15120798	Eh
Two Electron Energy	2030.59085803	Eh
Potential Energy	-1974.25631410	Eh
Kinetic Energy	985.07006024	Eh
Virial Ratio	2.00417858
Dispersion correction	-0.015976743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.35734	-20.20579	0.15155
y	-9.86018	10.49216	0.63198
z	-6.00843	5.86641	-0.14202
μ [Debye]			1.69090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18625386	Eh
Final Single Point Energy	-989.2022306
Nuclear Repulsion	1697.3740961	Eh
Dispersion correction	-0.015976743	Eh

Report data

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