benomyl_CONF47_gas

Title:	benomyl_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251947
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_CONF47_gas
O	-0.639768	-2.679064	0.592106
O	2.519151	2.639784	0.329791
O	0.497702	3.424475	-0.214352
N	-0.853593	-0.429032	0.322080
N	1.174540	-1.375096	0.987032
N	-1.443310	1.617776	-0.200582
N	0.855721	1.200155	0.324215
C	2.761610	-2.949150	-0.089033
C	2.099896	-2.466844	1.197449
C	-2.231189	-0.450090	0.057252
C	3.588138	-1.876431	-0.787422
C	-2.590393	0.856605	-0.269281
C	-0.389455	0.859248	0.154713
C	-0.094339	-1.601789	0.639889
C	-3.185550	-1.454312	0.081217
C	-3.887322	1.212486	-0.583500
C	4.236846	-2.378997	-2.068909
C	-4.491573	-1.099458	-0.232779
C	-4.841236	0.206170	-0.560833
C	1.214852	2.496273	0.115818
C	3.054650	3.938930	0.149963
H	1.990643	-3.330852	-0.764471
H	3.401722	-3.802558	0.156065
H	2.859195	-2.114200	1.898663
H	1.574805	-3.288614	1.682913
H	2.958657	-1.011801	-1.015667
H	4.362490	-1.512879	-0.104089
H	1.521452	-0.420980	0.903273
H	-2.930728	-2.470761	0.328192
H	-4.146582	2.231861	-0.835341
H	4.825856	-1.598281	-2.550342
H	4.902599	-3.221473	-1.874369
H	3.486112	-2.714207	-2.786238
H	-5.254348	-1.865860	-0.221678
H	-5.868793	0.442196	-0.801096
H	4.116849	3.854854	0.364975
H	2.922102	4.296621	-0.871921
H	2.606248	4.663490	0.830917
H	-1.316580	2.605433	-0.377532

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	1.208428
O2	C21	1.416643
O2	C20	1.329502
O3	C20	1.218555
N4	C14	1.432769
N4	C10	1.402978
N4	C13	1.379529
N5	C9	1.446538
N5	C14	1.334898
N5	H28	1.018676
N6	C12	1.378369
N6	C13	1.346183
N6	H39	1.011355
N7	C20	1.361002
N7	C13	1.302080
C8	C9	1.524966
C8	C11	1.523687
C8	H23	1.094587
C8	H22	1.093756
C9	H24	1.092059
C9	H25	1.089358
C10	C12	1.393952
C10	C15	1.385583
C11	C17	1.521711
C11	H27	1.094868
C11	H26	1.093585
C12	C16	1.381090
C15	C18	1.389320
C15	H29	1.076615
C16	C19	1.386772
C16	H30	1.081557
C17	H32	1.091256
C17	H33	1.091113
C17	H31	1.090059
C18	C19	1.390880
C18	H34	1.081351
C19	H35	1.081345
C21	H37	1.090761
C21	H38	1.090757
C21	H36	1.086998

Total SCF energy

	Value	Units
Total Energy	-989.18679067	Eh
Nuclear Repulsion	1702.35844715	Eh
Electronic Energy	-2691.54523782	Eh
One Electron Energy	-4727.10931096	Eh
Two Electron Energy	2035.56407314	Eh
Potential Energy	-1974.25804139	Eh
Kinetic Energy	985.07125072	Eh
Virial Ratio	2.00417791
Dispersion correction	-0.016236702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.72128	-20.58975	0.13153
y	-8.77528	9.44461	0.66932
z	-5.58380	5.49529	-0.08851
μ [Debye]			1.74836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18679067	Eh
Final Single Point Energy	-989.20302738
Nuclear Repulsion	1702.35844715	Eh
Dispersion correction	-0.016236702	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License