bupirimate_CONF135_gas

Title:	bupirimate_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380831
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_CONF135_gas
S	-1.765795	-1.456605	0.045665
O	-0.570598	-0.828073	-0.908687
O	-1.474301	-1.106129	1.407777
O	-1.827787	-2.816434	-0.408926
N	1.912471	2.128671	0.256589
N	-0.268783	1.278963	-0.078591
N	-3.139572	-0.708035	-0.424377
N	0.087242	3.394883	0.760694
C	2.172100	-1.456697	-0.935624
C	2.035076	-2.551894	0.130800
C	1.634867	-0.117443	-0.512106
C	2.881442	-2.337812	1.381753
C	2.429075	0.978885	-0.144885
C	0.272486	0.147388	-0.459398
C	4.364417	-2.613472	1.169815
C	0.584535	2.229226	0.298233
C	3.925526	0.917776	-0.185117
C	-1.312162	3.732239	0.795427
C	-3.600655	-0.955009	-1.780270
C	-3.439638	0.616653	0.089824
C	-1.875914	4.162438	-0.552157
H	3.220015	-1.355456	-1.224964
H	1.651755	-1.787094	-1.836899
H	2.303362	-3.510037	-0.324809
H	0.987239	-2.649275	0.415718
H	2.731517	-1.321897	1.759656
H	2.512643	-2.997377	2.170645
H	4.530721	-3.657184	0.898037
H	4.792207	-2.003448	0.372513
H	4.940810	-2.414832	2.073806
H	4.289508	0.638398	-1.174774
H	4.310929	0.179156	0.518286
H	4.338856	1.888331	0.075619
H	0.773243	4.103138	0.952632
H	-1.868978	2.877823	1.180728
H	-1.435490	4.533803	1.525127
H	-3.449207	-1.993900	-2.057028
H	-3.101731	-0.311057	-2.510037
H	-4.670577	-0.753251	-1.814202
H	-2.989620	1.405413	-0.515559
H	-4.523086	0.734879	0.087137
H	-3.089125	0.718670	1.111614
H	-1.764022	3.369103	-1.290400
H	-1.364208	5.047893	-0.929901
H	-2.937178	4.400284	-0.467808

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	N7	1.633573
S1	O4	1.435141
S1	O3	1.436367
S1	O2	1.653583
O2	C14	1.365348
N5	C16	1.332389
N5	C13	1.322902
N6	C14	1.310896
N6	C16	1.331596
N7	C20	1.452322
N7	C19	1.453286
N8	C18	1.439912
N8	H34	1.004521
N8	C16	1.349047
C9	H22	1.091830
C9	H23	1.091887
C9	C10	1.534761
C9	C11	1.503858
C10	H25	1.090240
C10	H24	1.094347
C10	C12	1.525467
C11	C14	1.388883
C11	C13	1.402695
C12	C15	1.523194
C12	H27	1.092424
C12	H26	1.094245
C13	C17	1.498238
C15	H30	1.090361
C15	H28	1.091263
C15	H29	1.091249
C17	H33	1.086647
C17	H31	1.090851
C17	H32	1.090354
C18	H36	1.090952
C18	H35	1.090196
C18	C21	1.522784
C19	H37	1.085738
C19	H39	1.089307
C19	H38	1.093691
C20	H41	1.089883
C20	H42	1.085045
C20	H40	1.091397
C21	H44	1.090213
C21	H43	1.089451
C21	H45	1.090856

Total SCF energy

	Value	Units
Total Energy	-1352.83333466	Eh
Nuclear Repulsion	2097.28117816	Eh
Electronic Energy	-3450.11451282	Eh
One Electron Energy	-6018.56080569	Eh
Two Electron Energy	2568.44629287	Eh
Potential Energy	-2700.57483598	Eh
Kinetic Energy	1347.74150132	Eh
Virial Ratio	2.00377805
Dispersion correction	-0.024852496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.04933	-10.42885	-0.37952
y	4.76535	-3.29980	1.46555
z	-0.98590	0.34407	-0.64183
μ [Debye]			4.17956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83333466	Eh
Final Single Point Energy	-1352.85818715
Nuclear Repulsion	2097.28117816	Eh
Dispersion correction	-0.024852496	Eh

Report data

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