bupirimate_CONF83_water

Title:	bupirimate_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380677
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_CONF83_water
S	-1.817950	-1.164072	-0.744745
O	-0.495128	-0.989802	0.214017
O	-1.798308	-2.577848	-1.028559
O	-1.736959	-0.206294	-1.819031
N	1.893251	2.268732	0.130170
N	-0.247053	1.281911	0.321429
N	-3.112823	-0.847050	0.189651
N	0.028919	3.560599	0.456446
C	2.259391	-1.477489	-0.195975
C	2.543512	-2.142524	1.153004
C	1.670758	-0.106641	-0.044248
C	3.098248	-3.557627	1.033161
C	2.435359	1.069235	-0.020958
C	0.318522	0.115997	0.147558
C	4.474836	-3.631089	0.387843
C	0.566691	2.336795	0.285608
C	3.919188	1.014676	-0.189363
C	-1.391560	3.821204	0.354015
C	-3.304404	-1.736342	1.335536
C	-3.422178	0.550385	0.486144
C	-1.937953	3.730677	-1.061075
H	3.177583	-1.411621	-0.781667
H	1.585467	-2.114309	-0.774082
H	1.618723	-2.170067	1.735175
H	3.243052	-1.523516	1.724503
H	3.149862	-3.995991	2.032977
H	2.393468	-4.175753	0.468567
H	4.859362	-4.651714	0.397671
H	4.462368	-3.304253	-0.652759
H	5.193382	-3.004734	0.920721
H	4.186917	0.633288	-1.176349
H	4.380731	0.351503	0.543524
H	4.355477	2.004151	-0.078732
H	0.649303	4.331465	0.268673
H	-1.927497	3.135429	1.009147
H	-1.558725	4.820933	0.752231
H	-4.324456	-1.601247	1.686710
H	-2.623061	-1.506565	2.157146
H	-3.190485	-2.777693	1.051106
H	-2.801042	0.949975	1.287139
H	-3.316298	1.171555	-0.396676
H	-4.463919	0.587341	0.796975
H	-3.007307	3.945689	-1.065921
H	-1.794360	2.735484	-1.481481
H	-1.450726	4.451878	-1.718431

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	1.442116
S1	N7	1.627973
S1	O4	1.441523
S1	O2	1.643001
O2	C14	1.374494
N5	C13	1.324958
N5	C16	1.337369
N6	C14	1.307464
N6	C16	1.332758
N7	C20	1.461654
N7	C19	1.463078
N8	C18	1.447815
N8	H34	1.007159
N8	C16	1.347620
C9	C11	1.499578
C9	H22	1.091078
C9	H23	1.092667
C9	C10	1.530601
C10	C12	1.524667
C10	H24	1.093122
C10	H25	1.095052
C11	C14	1.383799
C11	C13	1.402798
C12	H26	1.092913
C12	H27	1.094331
C12	C15	1.522113
C13	C17	1.494351
C15	H30	1.092057
C15	H29	1.090793
C15	H28	1.090703
C17	H33	1.087036
C17	H31	1.091456
C17	H32	1.090845
C18	H36	1.089026
C18	H35	1.089364
C18	C21	1.519612
C19	H38	1.091819
C19	H39	1.085491
C19	H37	1.087235
C20	H40	1.089530
C20	H42	1.087753
C20	H41	1.084635
C21	H45	1.090705
C21	H44	1.089848
C21	H43	1.090767

Solvation input


CPCM Dielectric	-0.02958168Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85281628	Eh
Nuclear Repulsion	2072.69482804	Eh
Electronic Energy	-3425.54764432	Eh
One Electron Energy	-5970.16797192	Eh
Two Electron Energy	2544.62032760	Eh
Potential Energy	-2700.57416126	Eh
Kinetic Energy	1347.72134498	Eh
Virial Ratio	2.00380752
Dispersion correction	-0.023689362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.64353	-11.92884	-0.28531
y	-1.96889	3.27560	1.30671
z	7.99723	-6.15842	1.83881
μ [Debye]			5.77952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85281628	Eh
Final Single Point Energy	-1352.87650564
CPCM Dielectric	-0.02958168	Eh
Nuclear Repulsion	2072.69482804	Eh
Dispersion correction	-0.023689362	Eh

Report data

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