bupirimate_CONF167_gas

Title:	bupirimate_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380825
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H24N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
bupirimate_CONF167_gas
S	-1.975531	-1.096689	0.880021
O	-0.322745	-0.966206	0.809093
O	-2.520137	-0.026369	1.664386
O	-2.089177	-2.470326	1.277479
N	1.738103	2.292648	-0.368811
N	-0.310994	1.231288	0.148986
N	-2.478211	-0.953967	-0.661923
N	-0.224589	3.444478	-0.490593
C	2.446531	-1.290352	0.597080
C	2.465086	-2.216227	-0.620835
C	1.739234	0.005152	0.328246
C	3.210662	-3.519529	-0.367361
C	2.384553	1.165830	-0.104652
C	0.355963	0.139551	0.421085
C	3.220797	-4.436423	-1.581632
C	0.414872	2.286206	-0.221119
C	3.871794	1.199817	-0.285757
C	-1.594518	3.745242	-0.153134
C	-1.955916	-1.891890	-1.637756
C	-2.984141	0.298124	-1.190619
C	-1.707623	4.806713	0.930880
H	1.977980	-1.809179	1.436000
H	3.473914	-1.089981	0.910792
H	2.919065	-1.693136	-1.469231
H	1.436015	-2.438269	-0.919000
H	4.239329	-3.297366	-0.066990
H	2.753820	-4.037814	0.480620
H	2.206779	-4.705853	-1.881305
H	3.698390	-3.956075	-2.437349
H	3.760247	-5.362163	-1.381255
H	4.171090	2.150444	-0.718867
H	4.217516	0.394265	-0.934620
H	4.385120	1.082840	0.670508
H	0.387638	4.208352	-0.723848
H	-2.130162	4.069438	-1.050416
H	-2.062517	2.823139	0.183332
H	-1.751435	-2.855755	-1.180125
H	-1.044635	-1.520785	-2.115748
H	-2.711879	-2.044219	-2.407623
H	-3.384477	0.914400	-0.393473
H	-2.216408	0.863822	-1.720091
H	-3.796545	0.064667	-1.880053
H	-1.234379	5.743204	0.630568
H	-1.238462	4.470679	1.854973
H	-2.754560	5.023735	1.143782

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O4	1.434492
S1	O2	1.659445
S1	O3	1.434367
S1	N7	1.628081
O2	C14	1.354213
N5	C16	1.331463
N5	C13	1.325668
N6	C14	1.307960
N6	C16	1.332933
N7	C19	1.450773
N7	C20	1.450247
N8	C18	1.442582
N8	C16	1.350230
N8	H34	1.006347
C9	H23	1.092739
C9	C11	1.500290
C9	H22	1.092020
C9	C10	1.530002
C10	H25	1.094163
C10	C12	1.522737
C10	H24	1.095215
C11	C14	1.392882
C11	C13	1.396786
C12	H27	1.093799
C12	H26	1.094411
C12	C15	1.521595
C13	C17	1.498613
C15	H29	1.091367
C15	H30	1.090024
C15	H28	1.091159
C17	H31	1.086671
C17	H32	1.090624
C17	H33	1.091618
C18	H36	1.087431
C18	H35	1.094136
C18	C21	1.521381
C19	H37	1.086404
C19	H39	1.089669
C19	H38	1.093905
C20	H41	1.090765
C20	H42	1.090789
C20	H40	1.084208
C21	H44	1.089486
C21	H45	1.090185
C21	H43	1.091404

Total SCF energy

	Value	Units
Total Energy	-1352.83456707	Eh
Nuclear Repulsion	2066.35760853	Eh
Electronic Energy	-3419.19217560	Eh
One Electron Energy	-5956.41865847	Eh
Two Electron Energy	2537.22648287	Eh
Potential Energy	-2700.58042439	Eh
Kinetic Energy	1347.74585732	Eh
Virial Ratio	2.00377572
Dispersion correction	-0.023034679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48594	-14.01089	0.47505
y	-2.38653	3.14473	0.75819
z	-13.67152	12.10550	-1.56602
μ [Debye]			4.58436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83456707	Eh
Final Single Point Energy	-1352.85760175
Nuclear Repulsion	2066.35760853	Eh
Dispersion correction	-0.023034679	Eh

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