bupirimate_CONF49_gas

Title:	bupirimate_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380798
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_CONF49_gas
S	-1.891591	-1.078424	-1.046403
O	-0.426270	-1.104817	-0.276131
O	-1.952062	-2.401689	-1.596408
O	-1.958092	0.101184	-1.862707
N	1.942761	2.126516	0.189504
N	-0.183406	1.096200	0.309222
N	-2.999250	-0.978698	0.149420
N	0.121458	3.301621	0.898171
C	2.269981	-1.474367	-0.927789
C	2.443131	-2.533121	0.166633
C	1.713858	-0.168011	-0.436560
C	3.433546	-2.149936	1.258022
C	2.473338	0.992659	-0.240319
C	0.366913	-0.006139	-0.134948
C	3.553881	-3.216746	2.336791
C	0.636001	2.137551	0.446788
C	3.941482	1.027371	-0.538447
C	-1.291265	3.570215	1.007983
C	-3.068644	-2.093343	1.080386
C	-3.311915	0.317722	0.725111
C	-1.987485	3.776790	-0.330837
H	3.233398	-1.302963	-1.412414
H	1.616589	-1.878667	-1.704036
H	2.771633	-3.464340	-0.304702
H	1.471333	-2.752717	0.616235
H	4.417430	-1.973820	0.811168
H	3.130746	-1.203713	1.715919
H	4.268433	-2.928499	3.107930
H	2.594369	-3.392038	2.825959
H	3.886081	-4.168355	1.918621
H	4.342740	2.008489	-0.299472
H	4.132808	0.824187	-1.593480
H	4.485034	0.277084	0.035690
H	0.761889	4.075918	0.879300
H	-1.761344	2.751821	1.553546
H	-1.401804	4.458355	1.631694
H	-2.951673	-3.039059	0.559875
H	-4.055568	-2.085778	1.541098
H	-2.315632	-2.020780	1.870064
H	-4.314410	0.255270	1.147682
H	-2.608340	0.604020	1.508915
H	-3.314327	1.086763	-0.040132
H	-1.892546	2.893919	-0.962201
H	-1.563043	4.625275	-0.868375
H	-3.049972	3.976127	-0.183068

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	O3	1.434292
S1	O2	1.655651
S1	O4	1.436053
S1	N7	1.633048
O2	C14	1.362412
N5	C16	1.331893
N5	C13	1.323590
N6	C14	1.309691
N6	C16	1.332203
N7	C20	1.452544
N7	C19	1.453942
N8	C18	1.442216
N8	H34	1.005009
N8	C16	1.350393
C9	H22	1.091977
C9	C10	1.532547
C9	H23	1.092217
C9	C11	1.502380
C10	H24	1.094184
C10	H25	1.093049
C10	C12	1.522788
C11	C14	1.389760
C11	C13	1.400884
C12	H26	1.094862
C12	C15	1.521942
C12	H27	1.093936
C13	C17	1.498510
C15	H28	1.090104
C15	H30	1.091230
C15	H29	1.091181
C17	H33	1.089960
C17	H31	1.086605
C17	H32	1.091322
C18	H36	1.090884
C18	H35	1.090129
C18	C21	1.523100
C19	H37	1.085814
C19	H39	1.093565
C19	H38	1.089189
C20	H41	1.091482
C20	H40	1.089708
C20	H42	1.084909
C21	H44	1.090424
C21	H43	1.089539
C21	H45	1.091077

Total SCF energy

	Value	Units
Total Energy	-1352.83492928	Eh
Nuclear Repulsion	2086.61474736	Eh
Electronic Energy	-3439.44967664	Eh
One Electron Energy	-5997.13789724	Eh
Two Electron Energy	2557.68822060	Eh
Potential Energy	-2700.58084236	Eh
Kinetic Energy	1347.74591308	Eh
Virial Ratio	2.00377595
Dispersion correction	-0.024073592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.09889	-11.12217	-0.02329
y	-1.38848	2.00271	0.61423
z	13.74949	-12.34639	1.40309
μ [Debye]			3.89359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83492928	Eh
Final Single Point Energy	-1352.85900287
Nuclear Repulsion	2086.61474736	Eh
Dispersion correction	-0.024073592	Eh

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