bupirimate_CONF178_gas

Title:	bupirimate_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380819
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_CONF178_gas
S	-1.916328	-1.599984	0.093622
O	-0.570883	-1.025880	-0.667559
O	-1.582661	-1.777152	1.482785
O	-2.280531	-2.687788	-0.765922
N	1.562236	2.040449	0.863132
N	-0.340049	1.193635	-0.254278
N	-3.044029	-0.430740	-0.016667
N	-0.074989	3.449326	0.122940
C	1.872387	-1.726877	0.612200
C	2.397699	-2.299439	-0.710511
C	1.363806	-0.316255	0.504885
C	3.681133	-1.649849	-1.220063
C	2.038155	0.812842	0.995960
C	0.156768	-0.012897	-0.107841
C	4.921635	-2.051926	-0.432501
C	0.394146	2.187349	0.240357
C	3.343949	0.695203	1.720166
C	-1.199247	3.822022	-0.700535
C	-3.414199	0.028996	-1.343023
C	-3.237155	0.525003	1.059581
C	-0.914465	3.790449	-2.195940
H	1.073298	-2.370310	0.984130
H	2.655259	-1.776677	1.371287
H	1.616567	-2.215125	-1.467873
H	2.568435	-3.372219	-0.578188
H	3.826200	-1.928506	-2.266638
H	3.569967	-0.560783	-1.220777
H	5.812740	-1.545831	-0.804752
H	4.834570	-1.815023	0.629187
H	5.098975	-3.125974	-0.507182
H	3.253474	0.056990	2.600215
H	3.677718	1.678784	2.039235
H	4.113346	0.257112	1.084007
H	0.566089	4.163599	0.421277
H	-2.039604	3.165627	-0.471604
H	-1.501180	4.824881	-0.395686
H	-4.450895	0.363386	-1.313623
H	-3.349829	-0.780547	-2.065064
H	-2.779059	0.855513	-1.670512
H	-2.659394	1.436764	0.904210
H	-4.297519	0.776466	1.096031
H	-2.962972	0.090805	2.015266
H	-1.793886	4.105185	-2.759056
H	-0.650351	2.784496	-2.519690
H	-0.094135	4.459456	-2.457081

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	1.628191
S1	O3	1.439617
S1	O2	1.649004
S1	O4	1.433449
O2	C14	1.367075
N5	C13	1.323314
N5	C16	1.331864
N6	C14	1.313008
N6	C16	1.330854
N7	C20	1.452258
N7	C19	1.451759
N8	C18	1.442557
N8	H34	1.005073
N8	C16	1.351466
C9	H23	1.091596
C9	H22	1.091275
C9	C10	1.534061
C9	C11	1.503338
C10	H25	1.094311
C10	H24	1.091271
C10	C12	1.526045
C11	C14	1.387227
C11	C13	1.403838
C12	H26	1.092709
C12	C15	1.523406
C12	H27	1.094725
C13	C17	1.497802
C15	H28	1.090308
C15	H30	1.091149
C15	H29	1.091277
C17	H32	1.086572
C17	H31	1.090866
C17	H33	1.090226
C18	H35	1.090625
C18	C21	1.522608
C18	H36	1.090790
C19	H39	1.092603
C19	H38	1.086668
C19	H37	1.089688
C20	H42	1.084914
C20	H41	1.090383
C20	H40	1.090530
C21	H45	1.090278
C21	H44	1.089271
C21	H43	1.090660

Total SCF energy

	Value	Units
Total Energy	-1352.83402095	Eh
Nuclear Repulsion	2098.65602384	Eh
Electronic Energy	-3451.49004479	Eh
One Electron Energy	-6021.03203886	Eh
Two Electron Energy	2569.54199407	Eh
Potential Energy	-2700.57444768	Eh
Kinetic Energy	1347.74042673	Eh
Virial Ratio	2.00377936
Dispersion correction	-0.025010933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.48250	-15.43127	0.05123
y	8.67200	-6.81313	1.85888
z	-6.00187	5.78099	-0.22088
μ [Debye]			4.75991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83402095	Eh
Final Single Point Energy	-1352.85903189
Nuclear Repulsion	2098.65602384	Eh
Dispersion correction	-0.025010933	Eh

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