bupirimate_CONF16_water

Title:	bupirimate_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380716
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_CONF16_water
S	-1.561208	-1.429910	0.240840
O	-0.265571	-1.066315	-0.704640
O	-1.373565	-0.818678	1.533695
O	-1.595583	-2.865704	0.107329
N	1.869393	2.355772	-0.499664
N	-0.187693	1.199012	-0.367763
N	-2.894745	-0.840211	-0.468911
N	-0.062175	3.478477	-0.031236
C	2.569932	-1.324593	-0.942217
C	3.275176	-1.801042	0.334562
C	1.839336	-0.023702	-0.764535
C	2.339973	-2.234965	1.458813
C	2.499060	1.215673	-0.740035
C	0.468087	0.086364	-0.584665
C	1.644136	-3.560537	1.187918
C	0.550548	2.307345	-0.290567
C	3.971552	1.312319	-0.975937
C	-1.409706	3.590221	0.483067
C	-3.175000	-1.308285	-1.824700
C	-3.315601	0.534133	-0.226005
C	-1.570879	3.121125	1.919151
H	3.317713	-1.212554	-1.730465
H	1.890118	-2.098085	-1.300226
H	3.933112	-1.008187	0.698596
H	3.931991	-2.636711	0.074438
H	2.920326	-2.323211	2.380680
H	1.598172	-1.454157	1.654233
H	2.372562	-4.368679	1.097869
H	0.961255	-3.822661	1.996854
H	1.061696	-3.541088	0.267517
H	4.290522	0.703054	-1.821268
H	4.530165	0.965939	-0.104697
H	4.259427	2.343789	-1.163802
H	0.559249	4.250325	0.148163
H	-1.687487	4.640274	0.404867
H	-2.088464	3.046889	-0.171697
H	-2.598711	-0.760365	-2.572533
H	-4.232956	-1.145338	-2.017183
H	-2.982190	-2.371509	-1.928369
H	-2.879440	1.223131	-0.946603
H	-4.399248	0.561594	-0.323378
H	-3.062086	0.853824	0.778491
H	-2.607484	3.239353	2.237455
H	-0.947138	3.705458	2.596752
H	-1.303963	2.070569	2.032176

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	1.621670
S1	O4	1.442398
S1	O3	1.442321
S1	O2	1.644630
O2	C14	1.371611
N5	C16	1.336196
N5	C13	1.324419
N6	C14	1.309610
N6	C16	1.333927
N7	C20	1.457719
N7	C19	1.461438
N8	C18	1.446663
N8	H34	1.007026
N8	C16	1.346934
C9	H22	1.092275
C9	C10	1.534450
C9	H23	1.090233
C9	C11	1.502551
C10	H25	1.094264
C10	C12	1.525396
C10	H24	1.092712
C11	C14	1.387369
C11	C13	1.404239
C12	C15	1.521419
C12	H26	1.092902
C12	H27	1.094586
C13	C17	1.494397
C15	H28	1.091699
C15	H29	1.090602
C15	H30	1.089382
C17	H33	1.087242
C17	H31	1.089739
C17	H32	1.091369
C18	C21	1.519330
C18	H35	1.088985
C18	H36	1.088411
C19	H39	1.085527
C19	H38	1.087599
C19	H37	1.091595
C20	H42	1.084198
C20	H41	1.088360
C20	H40	1.088217
C21	H45	1.089810
C21	H43	1.090800
C21	H44	1.090707

Solvation input


CPCM Dielectric	-0.02950789Eh
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	-1352.85069946	Eh
Nuclear Repulsion	2126.47149106	Eh
Electronic Energy	-3479.32219052	Eh
One Electron Energy	-6077.94029203	Eh
Two Electron Energy	2598.61810152	Eh
Potential Energy	-2700.56232146	Eh
Kinetic Energy	1347.71162200	Eh
Virial Ratio	2.00381319
Dispersion correction	-0.026145312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.15024	-6.54186	-0.39162
y	1.61514	0.35519	1.97033
z	2.55485	-3.87055	-1.31569
μ [Debye]			6.10382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85069946	Eh
Final Single Point Energy	-1352.87684477
CPCM Dielectric	-0.02950789	Eh
Nuclear Repulsion	2126.47149106	Eh
Dispersion correction	-0.026145312	Eh

Report data

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