bupirimate_CONF31_water

Title:	bupirimate_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380700
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_CONF31_water
S	-1.546562	-1.407804	-0.054006
O	-0.633772	-0.460060	0.923157
O	-1.462165	-2.703474	0.571912
O	-1.086773	-1.215913	-1.408880
N	1.878993	2.360561	-0.524782
N	-0.302253	1.541835	-0.115638
N	-3.075137	-0.861651	0.085570
N	0.033946	3.553401	-1.173109
C	2.154572	-1.063177	1.048374
C	2.358213	-2.138693	-0.021032
C	1.596583	0.214579	0.495414
C	2.834103	-3.460391	0.564294
C	2.394014	1.260371	0.000193
C	0.241984	0.465774	0.390481
C	3.061395	-4.523186	-0.499102
C	0.544738	2.460290	-0.579866
C	3.884075	1.169165	0.056477
C	-1.373155	3.889340	-1.161468
C	-3.395262	0.402450	-0.578378
C	-3.676740	-0.976929	1.414705
C	-1.879050	4.415594	0.171068
H	1.493941	-1.452785	1.825347
H	3.107966	-0.866902	1.543879
H	3.078830	-1.784619	-0.765013
H	1.423580	-2.301851	-0.564814
H	3.758486	-3.299289	1.126838
H	2.095356	-3.817602	1.288037
H	3.372637	-5.470718	-0.057778
H	2.151342	-4.711295	-1.072060
H	3.836384	-4.219083	-1.205049
H	4.247882	0.267618	-0.437866
H	4.233177	1.127922	1.089832
H	4.341712	2.031017	-0.422407
H	0.690226	4.284818	-1.391464
H	-1.524964	4.639274	-1.936479
H	-1.948920	3.014187	-1.462119
H	-3.022193	1.266331	-0.027336
H	-4.479237	0.464908	-0.638791
H	-3.006301	0.422586	-1.590939
H	-3.321993	-0.203000	2.098215
H	-4.751773	-0.865267	1.296808
H	-3.493919	-1.954782	1.848731
H	-1.754111	3.680376	0.965620
H	-2.941425	4.652247	0.100671
H	-1.353907	5.325775	0.462696

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	1.441408
S1	O4	1.443576
S1	N7	1.629204
S1	O2	1.638979
O2	C14	1.381253
N5	C13	1.323353
N5	C16	1.339110
N6	C14	1.307768
N6	C16	1.332839
N7	C19	1.463304
N7	C20	1.463494
N8	C18	1.446694
N8	H34	1.006654
N8	C16	1.344521
C9	C11	1.499926
C9	H23	1.092250
C9	C10	1.530305
C9	H22	1.091748
C10	C12	1.521829
C10	H25	1.093553
C10	H24	1.094607
C11	C14	1.381683
C11	C13	1.405283
C12	H26	1.094026
C12	H27	1.094144
C12	C15	1.520528
C13	C17	1.493910
C15	H28	1.090622
C15	H30	1.091535
C15	H29	1.091724
C17	H32	1.091511
C17	H33	1.086991
C17	H31	1.090650
C18	H35	1.089077
C18	H36	1.089857
C18	C21	1.519383
C19	H38	1.087452
C19	H39	1.084885
C19	H37	1.090467
C20	H42	1.085356
C20	H41	1.087228
C20	H40	1.091786
C21	H43	1.089710
C21	H44	1.090688
C21	H45	1.090528

Solvation input


CPCM Dielectric	-0.03010039Eh
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	-1352.85446671	Eh
Nuclear Repulsion	2077.46052615	Eh
Electronic Energy	-3430.31499287	Eh
One Electron Energy	-5980.07060452	Eh
Two Electron Energy	2549.75561165	Eh
Potential Energy	-2700.57074932	Eh
Kinetic Energy	1347.71628261	Eh
Virial Ratio	2.00381251
Dispersion correction	-0.023476671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52784	-7.31169	-0.78385
y	0.02834	2.17807	2.20641
z	2.42692	-1.68186	0.74506
μ [Debye]			6.24568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85446671	Eh
Final Single Point Energy	-1352.87794338
CPCM Dielectric	-0.03010039	Eh
Nuclear Repulsion	2077.46052615	Eh
Dispersion correction	-0.023476671	Eh

Report data

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