bupirimate_CONF19_gas

Title:	bupirimate_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380818
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_CONF19_gas
S	-1.580646	-1.205865	0.947733
O	-0.299204	-0.980101	-0.071300
O	-1.591169	-0.132904	1.902283
O	-1.443053	-2.581774	1.335452
N	1.957435	2.368102	-0.019306
N	-0.124485	1.281618	-0.297086
N	-2.886036	-1.081612	-0.029094
N	0.079818	3.558298	-0.545437
C	2.467010	-1.326208	0.558939
C	3.137925	-1.983228	-0.655421
C	1.820714	-0.004304	0.256832
C	2.185549	-2.473385	-1.742438
C	2.531785	1.206134	0.239138
C	0.471581	0.146914	-0.025085
C	1.345519	-3.675248	-1.331930
C	0.648319	2.363748	-0.274463
C	3.994345	1.247809	0.559863
C	-1.346258	3.765792	-0.609429
C	-3.064411	-2.128774	-1.023634
C	-3.279486	0.246426	-0.473031
C	-2.031123	3.762739	0.751025
H	1.736754	-2.010597	0.993307
H	3.222951	-1.181336	1.334692
H	3.736895	-2.828482	-0.301922
H	3.848011	-1.277911	-1.097307
H	1.537162	-1.655365	-2.067448
H	2.779898	-2.741440	-2.620126
H	1.980113	-4.521679	-1.062851
H	0.700731	-3.462159	-0.480569
H	0.702044	-3.999123	-2.150720
H	4.567268	0.560933	-0.062702
H	4.170009	0.957303	1.597663
H	4.377544	2.254501	0.417185
H	0.680968	4.351264	-0.403677
H	-1.512397	4.718635	-1.114061
H	-1.780672	2.997340	-1.249172
H	-4.107073	-2.115704	-1.338016
H	-2.856416	-3.105001	-0.596857
H	-2.433249	-1.978420	-1.904267
H	-3.211833	0.959571	0.342022
H	-2.670539	0.605923	-1.305754
H	-4.320413	0.190650	-0.789063
H	-1.873521	2.815847	1.267264
H	-3.105889	3.913673	0.639017
H	-1.649625	4.561697	1.387587

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	O2	1.652722
S1	O4	1.436100
S1	O3	1.436148
S1	N7	1.635137
O2	C14	1.366165
N5	C13	1.321681
N5	C16	1.333757
N6	C14	1.310280
N6	C16	1.329941
N7	C20	1.454499
N7	C19	1.455155
N8	C18	1.442512
N8	H34	1.005123
N8	C16	1.350396
C9	C10	1.535081
C9	H22	1.091026
C9	C11	1.502131
C9	H23	1.092807
C10	H25	1.094055
C10	H24	1.094615
C10	C12	1.526067
C11	C14	1.386544
C11	C13	1.403957
C12	H26	1.093249
C12	H27	1.093362
C12	C15	1.522709
C13	C17	1.497893
C15	H28	1.091585
C15	H30	1.090583
C15	H29	1.089024
C17	H32	1.091916
C17	H33	1.086567
C17	H31	1.089783
C18	H35	1.090947
C18	H36	1.090186
C18	C21	1.523117
C19	H39	1.093840
C19	H38	1.085550
C19	H37	1.089106
C20	H41	1.092466
C20	H42	1.089273
C20	H40	1.085110
C21	H43	1.089929
C21	H44	1.091077
C21	H45	1.090452

Total SCF energy

	Value	Units
Total Energy	-1352.83406778	Eh
Nuclear Repulsion	2113.68290636	Eh
Electronic Energy	-3466.51697414	Eh
One Electron Energy	-6051.35533326	Eh
Two Electron Energy	2584.83835912	Eh
Potential Energy	-2700.57143237	Eh
Kinetic Energy	1347.73736459	Eh
Virial Ratio	2.00378167
Dispersion correction	-0.025412668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.68730	-4.95057	-0.26327
y	-1.84057	2.59960	0.75904
z	-10.79885	9.61397	-1.18489
μ [Debye]			3.63877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83406778	Eh
Final Single Point Energy	-1352.85948045
Nuclear Repulsion	2113.68290636	Eh
Dispersion correction	-0.025412668	Eh

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