bupirimate_CONF167_water

Title:	bupirimate_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380713
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_CONF167_water
S	-1.978459	-1.058357	0.908575
O	-0.343518	-0.887433	0.968076
O	-2.611284	-0.019668	1.680057
O	-2.083113	-2.431449	1.339414
N	1.710811	2.287154	-0.440764
N	-0.325488	1.284837	0.225098
N	-2.419011	-0.952737	-0.643429
N	-0.255429	3.435343	-0.607104
C	2.415512	-1.271648	0.611202
C	2.399896	-2.204403	-0.601131
C	1.712766	0.026812	0.344539
C	3.146811	-3.507586	-0.354427
C	2.357931	1.166536	-0.147991
C	0.343086	0.194152	0.492411
C	3.134634	-4.425499	-1.566660
C	0.387886	2.306968	-0.253415
C	3.836081	1.165959	-0.369315
C	-1.612911	3.767667	-0.235102
C	-1.723922	-1.812412	-1.596437
C	-2.943438	0.285279	-1.207012
C	-1.693336	4.629361	1.013451
H	1.965879	-1.781294	1.465885
H	3.450614	-1.075285	0.898653
H	2.838925	-1.689281	-1.461586
H	1.363834	-2.425445	-0.876595
H	4.180451	-3.284354	-0.073629
H	2.702974	-4.023436	0.502153
H	2.115161	-4.690548	-1.853204
H	3.603925	-3.948506	-2.429151
H	3.672541	-5.354119	-1.372233
H	4.159361	2.106763	-0.807628
H	4.140194	0.355141	-1.032715
H	4.372848	1.026448	0.570654
H	0.345107	4.205261	-0.856935
H	-2.079180	4.286436	-1.073742
H	-2.167780	2.845069	-0.089770
H	-1.456525	-2.768183	-1.154673
H	-0.827788	-1.332146	-1.995153
H	-2.401065	-2.013372	-2.423927
H	-3.445291	0.879050	-0.451586
H	-2.164174	0.881638	-1.678472
H	-3.680688	0.011222	-1.959802
H	-1.161262	5.572249	0.878629
H	-1.264994	4.118199	1.876640
H	-2.733031	4.865117	1.242963

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	1.442899
S1	O2	1.644928
S1	O3	1.440322
S1	N7	1.616774
O2	C14	1.366568
N5	C16	1.336272
N5	C13	1.326750
N6	C14	1.306921
N6	C16	1.335151
N7	C20	1.457852
N7	C19	1.459594
N8	C18	1.446230
N8	C16	1.346172
N8	H34	1.007885
C9	H23	1.092073
C9	C11	1.500320
C9	H22	1.091967
C9	C10	1.529715
C10	H25	1.094607
C10	C12	1.522180
C10	H24	1.094751
C11	C14	1.387765
C11	C13	1.399212
C12	H27	1.093994
C12	H26	1.094117
C12	C15	1.520599
C13	C17	1.494628
C15	H29	1.091626
C15	H30	1.090633
C15	H28	1.091643
C17	H31	1.087079
C17	H32	1.090876
C17	H33	1.091386
C18	H35	1.090800
C18	H36	1.086365
C18	C21	1.519167
C19	H37	1.086349
C19	H39	1.087956
C19	H38	1.092102
C20	H40	1.084015
C20	H42	1.088732
C20	H41	1.088656
C21	H44	1.090806
C21	H45	1.090515
C21	H43	1.091017

Solvation input


CPCM Dielectric	-0.03282478Eh
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	-1352.85314384	Eh
Nuclear Repulsion	2075.25070850	Eh
Electronic Energy	-3428.10385234	Eh
One Electron Energy	-5974.74107117	Eh
Two Electron Energy	2546.63721883	Eh
Potential Energy	-2700.57315628	Eh
Kinetic Energy	1347.72001244	Eh
Virial Ratio	2.00380875
Dispersion correction	-0.023584408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.91424	-13.94587	0.96836
y	-2.88066	4.01412	1.13347
z	-14.08509	11.49262	-2.59247
μ [Debye]			7.60137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85314384	Eh
Final Single Point Energy	-1352.87672825
CPCM Dielectric	-0.03282478	Eh
Nuclear Repulsion	2075.2507085	Eh
Dispersion correction	-0.023584408	Eh

Report data

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