benomyl_CONF43_gas

Title:	benomyl_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251951
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_CONF43_gas
O	-0.660322	-2.755153	-0.435831
O	2.641625	2.464575	-0.143268
O	0.611700	3.341939	0.189290
N	-0.828426	-0.487355	-0.301898
N	1.208472	-1.513059	-0.784697
N	-1.390515	1.599432	0.072627
N	0.929472	1.086719	-0.229809
C	2.750747	-2.993235	0.470433
C	2.132163	-2.620859	-0.874639
C	-2.222928	-0.454375	-0.155255
C	3.418892	-1.830726	1.201217
C	-2.564674	0.877221	0.075852
C	-0.336976	0.792678	-0.154085
C	-0.083527	-1.695875	-0.505787
C	-3.203657	-1.431400	-0.212419
C	-3.871675	1.285481	0.256800
C	4.524795	-1.145445	0.408747
C	-4.519320	-1.023875	-0.031207
C	-4.852456	0.306757	0.199650
C	1.318309	2.376493	-0.041938
C	3.209813	3.749226	0.039030
H	3.483683	-3.786955	0.294439
H	1.975166	-3.426319	1.107012
H	1.617622	-3.481335	-1.300221
H	2.909113	-2.335906	-1.585995
H	2.665943	-1.089921	1.483718
H	3.829269	-2.208318	2.140848
H	1.568808	-0.562059	-0.717184
H	-2.960597	-2.466016	-0.384847
H	-4.119101	2.323267	0.434182
H	4.139759	-0.612484	-0.461764
H	5.042877	-0.407557	1.020811
H	5.268345	-1.863242	0.056789
H	-5.303311	-1.767629	-0.070080
H	-5.888605	0.584212	0.336442
H	2.847705	4.464943	-0.700252
H	3.006293	4.147013	1.034167
H	4.282237	3.619897	-0.082641
H	-1.244857	2.590210	0.214163

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	1.208162
O2	C21	1.416474
O2	C20	1.330110
O3	C20	1.218544
N4	C14	1.434213
N4	C10	1.402579
N4	C13	1.379078
N5	C9	1.445170
N5	C14	1.334344
N5	H28	1.019216
N6	C12	1.378495
N6	C13	1.346178
N6	H39	1.011380
N7	C20	1.360150
N7	C13	1.302338
C8	C11	1.527053
C8	C9	1.526607
C8	H22	1.094605
C8	H23	1.092850
C9	H25	1.091273
C9	H24	1.089170
C10	C12	1.394040
C10	C15	1.385523
C11	C17	1.523365
C11	H26	1.093403
C11	H27	1.092653
C12	C16	1.381184
C15	C18	1.389202
C15	H29	1.076680
C16	C19	1.386758
C16	H30	1.081519
C17	H33	1.091775
C17	H31	1.090912
C17	H32	1.089729
C18	C19	1.390991
C18	H34	1.081352
C19	H35	1.081341
C21	H37	1.090849
C21	H36	1.090830
C21	H38	1.087025

Total SCF energy

	Value	Units
Total Energy	-989.18532169	Eh
Nuclear Repulsion	1719.92774069	Eh
Electronic Energy	-2709.11306237	Eh
One Electron Energy	-4762.24353952	Eh
Two Electron Energy	2053.13047715	Eh
Potential Energy	-1974.25670893	Eh
Kinetic Energy	985.07138724	Eh
Virial Ratio	2.00417628
Dispersion correction	-0.017354290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.02795	-20.88662	0.14133
y	-6.21245	6.89924	0.68678
z	3.37380	-3.29249	0.08131
μ [Debye]			1.79418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18532169	Eh
Final Single Point Energy	-989.20267598
Nuclear Repulsion	1719.92774069	Eh
Dispersion correction	-0.017354290	Eh

Report data

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