bupirimate_CONF81_water

Title:	bupirimate_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380679
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_CONF81_water
S	-1.589655	-1.471796	-0.694974
O	-0.645836	-0.691499	0.393536
O	-1.495696	-2.853646	-0.296645
O	-1.166582	-1.055597	-2.010741
N	1.792665	2.365520	-0.639558
N	-0.326196	1.523549	-0.011342
N	-3.110520	-0.955634	-0.423499
N	-0.001590	3.768373	-0.415022
C	2.046072	-1.386302	-0.282706
C	2.426123	-1.837714	1.127953
C	1.506896	0.012569	-0.328112
C	2.892106	-3.286341	1.166792
C	2.289943	1.138992	-0.628849
C	0.197422	0.324832	-0.017086
C	3.249668	-3.750266	2.569927
C	0.497036	2.518764	-0.341439
C	3.739773	0.993653	-0.958404
C	-1.276687	4.155197	0.149274
C	-3.438050	0.401085	-0.859473
C	-3.677098	-1.292277	0.882830
C	-1.239400	4.363537	1.654185
H	2.918507	-1.464719	-0.933820
H	1.320216	-2.088664	-0.698564
H	1.568292	-1.715699	1.795466
H	3.212818	-1.185279	1.520156
H	2.103977	-3.927425	0.760159
H	3.755347	-3.409638	0.506098
H	3.568522	-4.793279	2.577100
H	4.062211	-3.155160	2.990685
H	2.395853	-3.663667	3.244669
H	3.877196	0.420748	-1.877079
H	4.275512	0.464071	-0.169450
H	4.202229	1.968043	-1.093583
H	0.688354	4.496133	-0.513260
H	-1.582444	5.076760	-0.344838
H	-2.019530	3.402960	-0.110933
H	-3.065196	0.593498	-1.860445
H	-3.052362	1.160715	-0.178578
H	-4.522327	0.476502	-0.890919
H	-3.301076	-0.643692	1.676345
H	-4.754738	-1.164498	0.814962
H	-3.486043	-2.328978	1.141718
H	-0.953337	3.450622	2.177289
H	-2.221815	4.664804	2.019392
H	-0.528899	5.145897	1.924511

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	1.441181
S1	N7	1.628850
S1	O4	1.443418
S1	O2	1.638448
O2	C14	1.382976
N5	C13	1.323545
N5	C16	1.338287
N6	C14	1.308102
N6	C16	1.333090
N7	C19	1.462202
N7	C20	1.463159
N8	C18	1.447044
N8	H34	1.007625
N8	C16	1.347429
C9	C11	1.499871
C9	C10	1.529108
C9	H23	1.092299
C9	H22	1.091440
C10	C12	1.522225
C10	H24	1.093771
C10	H25	1.094707
C11	C14	1.381654
C11	C13	1.404434
C12	C15	1.520482
C12	H27	1.094031
C12	H26	1.094297
C13	C17	1.493900
C15	H29	1.091519
C15	H28	1.090686
C15	H30	1.091685
C17	H33	1.087003
C17	H31	1.091361
C17	H32	1.090835
C18	C21	1.519721
C18	H35	1.089455
C18	H36	1.088753
C19	H37	1.085351
C19	H39	1.087351
C19	H38	1.090601
C20	H42	1.085483
C20	H41	1.087309
C20	H40	1.091660
C21	H43	1.090359
C21	H44	1.090540
C21	H45	1.090860

Solvation input


CPCM Dielectric	-0.02996478Eh
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	-1352.85446228	Eh
Nuclear Repulsion	2062.91596418	Eh
Electronic Energy	-3415.77042645	Eh
One Electron Energy	-5950.81798098	Eh
Two Electron Energy	2535.04755453	Eh
Potential Energy	-2700.57072488	Eh
Kinetic Energy	1347.71626260	Eh
Virial Ratio	2.00381252
Dispersion correction	-0.022532528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.47827	-9.13283	-0.65456
y	1.45566	0.53329	1.98894
z	14.24322	-13.09517	1.14805
μ [Debye]			6.06971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85446228	Eh
Final Single Point Energy	-1352.87699481
CPCM Dielectric	-0.02996478	Eh
Nuclear Repulsion	2062.91596418	Eh
Dispersion correction	-0.022532528	Eh

Report data

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