bupirimate_CONF97_water

Title:	bupirimate_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380676
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_CONF97_water
S	-1.589529	-1.466005	-0.160898
O	-0.183881	-1.033237	0.575837
O	-1.625858	-2.871796	0.159419
O	-1.555923	-1.033250	-1.535344
N	1.896933	2.366851	-0.058132
N	-0.136895	1.160106	-0.098316
N	-2.810984	-0.745920	0.627477
N	-0.004834	3.333504	-0.863233
C	2.640211	-1.204918	0.896924
C	3.300876	-1.880508	-0.313085
C	1.893012	0.046111	0.531900
C	2.330633	-2.484493	-1.323296
C	2.532238	1.283367	0.362156
C	0.526021	0.104201	0.302016
C	1.636388	-3.741815	-0.822084
C	0.589988	2.257566	-0.320625
C	3.988181	1.438231	0.662995
C	-1.421387	3.466042	-1.108261
C	-2.883929	-0.985506	2.067088
C	-3.273110	0.576014	0.223249
C	-2.192955	4.047808	0.063884
H	1.984140	-1.912028	1.405746
H	3.418191	-0.958756	1.622692
H	3.969548	-2.665997	0.051814
H	3.941242	-1.154143	-0.820740
H	1.589729	-1.738418	-1.625998
H	2.885123	-2.728320	-2.233040
H	0.923699	-4.119682	-1.555958
H	2.362684	-4.534356	-0.631294
H	1.087561	-3.571994	0.103330
H	4.212849	1.144162	1.689223
H	4.299247	2.470663	0.526275
H	4.600012	0.810629	0.014014
H	0.558048	4.166987	-0.910063
H	-1.545842	4.106164	-1.981565
H	-1.817793	2.491178	-1.382858
H	-3.907078	-0.795506	2.382871
H	-2.220059	-0.322947	2.625368
H	-2.651367	-2.017233	2.312050
H	-3.228257	0.694604	-0.853528
H	-4.316055	0.655479	0.523785
H	-2.705562	1.369903	0.702645
H	-3.260567	4.066550	-0.158289
H	-1.877221	5.070483	0.273350
H	-2.047972	3.461014	0.971294

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	1.644966
S1	O3	1.442280
S1	O4	1.441356
S1	N7	1.622347
O2	C14	1.368468
N5	C13	1.324459
N5	C16	1.337517
N6	C14	1.309450
N6	C16	1.334990
N7	C19	1.461233
N7	C20	1.457556
N8	C18	1.443685
N8	H34	1.006838
N8	C16	1.343830
C9	C10	1.535260
C9	H22	1.090566
C9	C11	1.502206
C9	H23	1.092057
C10	H25	1.093338
C10	H24	1.094197
C10	C12	1.525351
C11	C14	1.387402
C11	C13	1.402935
C12	C15	1.521200
C12	H27	1.092952
C12	H26	1.094164
C13	C17	1.494743
C15	H29	1.091800
C15	H28	1.090541
C15	H30	1.089239
C17	H32	1.086909
C17	H31	1.090915
C17	H33	1.090595
C18	H35	1.089911
C18	H36	1.087613
C18	C21	1.519109
C19	H37	1.087498
C19	H38	1.091506
C19	H39	1.085611
C20	H40	1.084216
C20	H41	1.088288
C20	H42	1.087286
C21	H45	1.090294
C21	H44	1.090609
C21	H43	1.090645

Solvation input


CPCM Dielectric	-0.03110869Eh
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	-1352.85076682	Eh
Nuclear Repulsion	2116.51431821	Eh
Electronic Energy	-3469.36508503	Eh
One Electron Energy	-6057.95868896	Eh
Two Electron Energy	2588.59360393	Eh
Potential Energy	-2700.56961913	Eh
Kinetic Energy	1347.71885231	Eh
Virial Ratio	2.00380785
Dispersion correction	-0.025647131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.65786	-5.94912	-0.29126
y	3.83358	-1.48899	2.34458
z	3.25867	-1.75845	1.50022
μ [Debye]			7.11366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85076682	Eh
Final Single Point Energy	-1352.87641395
CPCM Dielectric	-0.03110869	Eh
Nuclear Repulsion	2116.51431821	Eh
Dispersion correction	-0.025647131	Eh

Report data

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