bupirimate_CONF47_gas

Title:	bupirimate_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380799
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_CONF47_gas
S	-1.854399	-1.111416	0.766453
O	-0.410902	-0.982956	-0.031395
O	-1.935431	-0.053366	1.734144
O	-1.863570	-2.497640	1.136404
N	1.890034	2.332282	-0.071506
N	-0.216639	1.281645	-0.315543
N	-2.993826	-0.888554	-0.382529
N	0.036817	3.551386	-0.605054
C	2.296852	-1.354394	0.630737
C	2.703980	-2.152092	-0.609353
C	1.699419	-0.019834	0.297678
C	3.324175	-3.499618	-0.266245
C	2.440617	1.165827	0.221423
C	0.355198	0.144473	-0.005693
C	3.716344	-4.299257	-1.499925
C	0.579434	2.349412	-0.314433
C	3.913177	1.175083	0.496793
C	-1.382500	3.799014	-0.670212
C	-3.067512	-1.879624	-1.443632
C	-3.339464	0.463367	-0.786654
C	-2.072096	3.806073	0.687697
H	1.589077	-1.943155	1.218338
H	3.170910	-1.216077	1.271996
H	3.408953	-1.564756	-1.207449
H	1.825442	-2.304853	-1.242346
H	4.203921	-3.345419	0.366226
H	2.617640	-4.077929	0.336280
H	4.153900	-5.261014	-1.231770
H	2.850391	-4.497570	-2.133487
H	4.448520	-3.762454	-2.105487
H	4.117344	0.919833	1.538369
H	4.321734	2.162665	0.300592
H	4.441373	0.446858	-0.119878
H	0.660718	4.330574	-0.487901
H	-1.518045	4.760738	-1.167071
H	-1.838937	3.051405	-1.319353
H	-4.065900	-1.833867	-1.876692
H	-2.921142	-2.880219	-1.048580
H	-2.336644	-1.694160	-2.235976
H	-4.352518	0.436171	-1.187087
H	-3.330466	1.134015	0.066128
H	-2.662504	0.854616	-1.548670
H	-1.658824	4.579873	1.335377
H	-1.958267	2.846713	1.191946
H	-3.138852	4.004769	0.573751

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	1.434770
S1	O2	1.654312
S1	O3	1.436127
S1	N7	1.633438
O2	C14	1.363329
N5	C13	1.322712
N5	C16	1.333034
N6	C14	1.310025
N6	C16	1.331863
N7	C20	1.452747
N7	C19	1.453819
N8	C18	1.442230
N8	H34	1.005043
N8	C16	1.350420
C9	C11	1.499635
C9	H23	1.092850
C9	C10	1.529673
C9	H22	1.092181
C10	H24	1.095294
C10	C12	1.522561
C10	H25	1.093547
C11	C14	1.387790
C11	C13	1.400350
C12	H26	1.094418
C12	H27	1.093925
C12	C15	1.521573
C13	C17	1.498115
C15	H30	1.091304
C15	H28	1.090110
C15	H29	1.091148
C17	H31	1.091658
C17	H32	1.086615
C17	H33	1.090681
C18	H35	1.090942
C18	H36	1.090247
C18	C21	1.522994
C19	H39	1.093789
C19	H38	1.085671
C19	H37	1.089226
C20	H42	1.091796
C20	H40	1.089663
C20	H41	1.084936
C21	H44	1.089769
C21	H45	1.091069
C21	H43	1.090435

Total SCF energy

	Value	Units
Total Energy	-1352.83626545	Eh
Nuclear Repulsion	2066.12857647	Eh
Electronic Energy	-3418.96484191	Eh
One Electron Energy	-5956.19352247	Eh
Two Electron Energy	2537.22868056	Eh
Potential Energy	-2700.58169395	Eh
Kinetic Energy	1347.74542851	Eh
Virial Ratio	2.00377730
Dispersion correction	-0.023138590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.16362	-11.21953	-0.05591
y	-3.62868	4.39852	0.76983
z	-10.09277	8.82788	-1.26489
μ [Debye]			3.76643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83626545	Eh
Final Single Point Energy	-1352.85940404
Nuclear Repulsion	2066.12857647	Eh
Dispersion correction	-0.023138590	Eh

Report data

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