bupirimate_CONF116_water

Title:	bupirimate_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380723
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_CONF116_water
S	-1.707696	-1.429404	0.490908
O	-0.656302	-0.697204	-0.531563
O	-1.399057	-0.972359	1.825864
O	-1.597923	-2.824691	0.145869
N	1.746385	2.346306	0.620618
N	-0.331828	1.521455	-0.151572
N	-3.188951	-0.905835	0.066432
N	-0.002393	3.769500	0.223491
C	1.962979	-1.416030	0.379648
C	2.460267	-1.894073	-0.986852
C	1.443516	-0.009574	0.347493
C	2.818094	-3.375414	-1.014625
C	2.220557	1.112048	0.680019
C	0.169090	0.315426	-0.076139
C	3.943332	-3.761583	-0.065810
C	0.480512	2.511891	0.219386
C	3.636398	0.950110	1.128824
C	-1.230415	4.158078	-0.437428
C	-3.534894	0.470983	0.421778
C	-3.645871	-1.284619	-1.271585
C	-1.100165	4.292195	-1.944585
H	1.192235	-2.101598	0.739527
H	2.766503	-1.484242	1.113682
H	3.329043	-1.298475	-1.285939
H	1.688210	-1.702563	-1.736071
H	1.925088	-3.963742	-0.782343
H	3.100535	-3.645956	-2.035101
H	4.841361	-3.169663	-0.254593
H	3.668454	-3.617417	0.979991
H	4.212282	-4.811889	-0.183841
H	3.683915	0.427343	2.085912
H	4.116482	1.918042	1.246805
H	4.216558	0.361830	0.416773
H	0.687865	4.491677	0.354835
H	-2.008839	3.439486	-0.186783
H	-1.537472	5.110250	-0.006803
H	-3.255988	0.694699	1.446427
H	-4.615842	0.559632	0.345238
H	-3.073280	1.199620	-0.245672
H	-4.722950	-1.139541	-1.301327
H	-3.192224	-0.670995	-2.052272
H	-3.449656	-2.332619	-1.474230
H	-2.052371	4.598015	-2.379772
H	-0.809632	3.349093	-2.407326
H	-0.356332	5.044239	-2.209761

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	N7	1.627397
S1	O3	1.444388
S1	O4	1.441502
S1	O2	1.639205
O2	C14	1.383511
N5	C13	1.323541
N5	C16	1.338223
N6	C14	1.308096
N6	C16	1.333593
N7	C19	1.463412
N7	C20	1.463743
N8	C18	1.447703
N8	H34	1.007595
N8	C16	1.347143
C9	C11	1.499665
C9	H23	1.090463
C9	H22	1.092503
C9	C10	1.530733
C10	C12	1.524199
C10	H25	1.092738
C10	H24	1.094971
C11	C14	1.381756
C11	C13	1.404422
C12	H27	1.092857
C12	H26	1.094324
C12	C15	1.521689
C13	C17	1.494073
C15	H28	1.092000
C15	H29	1.090890
C15	H30	1.090600
C17	H31	1.091586
C17	H32	1.086873
C17	H33	1.090723
C18	C21	1.518708
C18	H36	1.089199
C18	H35	1.088642
C19	H37	1.085239
C19	H38	1.087274
C19	H39	1.090637
C20	H42	1.085297
C20	H40	1.087213
C20	H41	1.091697
C21	H45	1.090493
C21	H44	1.089945
C21	H43	1.090692

Solvation input


CPCM Dielectric	-0.03001222Eh
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	-1352.85332116	Eh
Nuclear Repulsion	2068.58205110	Eh
Electronic Energy	-3421.43537226	Eh
One Electron Energy	-5962.17867404	Eh
Two Electron Energy	2540.74330179	Eh
Potential Energy	-2700.56371441	Eh
Kinetic Energy	1347.71039325	Eh
Virial Ratio	2.00381605
Dispersion correction	-0.022983745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.55917	-11.11690	-0.55772
y	0.99871	0.94320	1.94191
z	-9.76867	8.45578	-1.31288
μ [Debye]			6.12448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85332116	Eh
Final Single Point Energy	-1352.8763049
CPCM Dielectric	-0.03001222	Eh
Nuclear Repulsion	2068.5820511	Eh
Dispersion correction	-0.022983745	Eh

Report data

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