benomyl_CONF23_gas

Title:	benomyl_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397192
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF23_gas
O	-0.487052	-2.552669	0.820708
O	2.464915	2.869233	0.178159
O	0.398439	3.544055	-0.343108
N	-0.767481	-0.344199	0.357876
N	1.322087	-1.185711	0.968444
N	-1.457562	1.655891	-0.221628
N	0.868643	1.356915	0.259118
C	3.309429	-2.433581	0.187837
C	2.292478	-2.204313	1.300354
C	-2.150083	-0.431842	0.131906
C	2.697766	-2.918136	-1.119654
C	-2.572059	0.845533	-0.233309
C	-0.363584	0.956005	0.132760
C	0.038962	-1.468003	0.734182
C	-3.060979	-1.473221	0.212050
C	-3.889379	1.135937	-0.529557
C	3.749898	-3.205322	-2.181185
C	-4.387241	-1.184524	-0.084564
C	-4.799368	0.092758	-0.449349
C	1.163663	2.660221	0.001201
C	2.935567	4.184648	-0.056516
H	4.038061	-3.166900	0.547945
H	3.873789	-1.511741	0.010951
H	2.809225	-1.903885	2.215294
H	1.761539	-3.128331	1.524080
H	2.102511	-3.816368	-0.932888
H	1.999628	-2.167086	-1.497456
H	1.629076	-0.224574	0.821141
H	-2.759151	-2.468166	0.490579
H	-4.196576	2.133931	-0.811270
H	4.441011	-3.985436	-1.857130
H	3.294195	-3.537775	-3.113882
H	4.341734	-2.315668	-2.403819
H	-5.116126	-1.981405	-0.029061
H	-5.841029	0.277192	-0.673468
H	4.004709	4.156922	0.137880
H	2.765499	4.500812	-1.086568
H	2.467574	4.910539	0.609731
H	-1.378788	2.641223	-0.435307

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	1.208585
O2	C21	1.416652
O2	C20	1.329758
O3	C20	1.218720
N4	C14	1.433489
N4	C10	1.403685
N4	C13	1.379978
N5	C9	1.445466
N5	H28	1.019669
N5	C14	1.334533
N6	C12	1.378013
N6	C13	1.346187
N6	H39	1.011308
N7	C20	1.360943
N7	C13	1.301952
C8	C9	1.524614
C8	C11	1.522648
C8	H22	1.094687
C8	H23	1.095253
C9	H24	1.092886
C9	H25	1.088926
C10	C15	1.385866
C10	C12	1.393963
C11	H26	1.093632
C11	C17	1.521941
C11	H27	1.092798
C12	C16	1.381097
C15	H29	1.076380
C15	C18	1.389351
C16	H30	1.081538
C16	C19	1.386627
C17	H33	1.091476
C17	H32	1.090006
C17	H31	1.091433
C18	C19	1.390815
C18	H34	1.081376
C19	H35	1.081343
C21	H36	1.087025
C21	H37	1.090821
C21	H38	1.090789

Total SCF energy

	Value	Units
Total Energy	-989.18633547	Eh
Nuclear Repulsion	1697.62157688	Eh
Electronic Energy	-2686.80791236	Eh
One Electron Energy	-4717.67049610	Eh
Two Electron Energy	2030.86258374	Eh
Potential Energy	-1974.25602881	Eh
Kinetic Energy	985.06969334	Eh
Virial Ratio	2.00417904
Dispersion correction	-0.016048642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.16892	-19.05433	0.11459
y	-11.12464	11.74359	0.61894
z	-6.04138	5.89473	-0.14665
μ [Debye]			1.64281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18633547	Eh
Final Single Point Energy	-989.20238412
Nuclear Repulsion	1697.62157688	Eh
Dispersion correction	-0.016048642	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License