bupirimate_CONF151_water

Title:	bupirimate_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380718
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_CONF151_water
S	-1.860391	-1.162533	1.178283
O	-0.219403	-1.035852	1.187273
O	-2.446223	-0.118352	1.979250
O	-1.993012	-2.538377	1.591918
N	1.875270	2.184254	-0.045767
N	-0.161160	1.186684	0.621463
N	-2.343812	-1.026317	-0.360900
N	-0.031916	3.429964	0.110647
C	2.493899	-1.485546	0.668049
C	2.177323	-2.478511	-0.455102
C	1.833204	-0.144441	0.513852
C	2.603694	-2.017576	-1.841683
C	2.493436	1.018693	0.097566
C	0.480366	0.056811	0.753738
C	2.243007	-3.025746	-2.921652
C	0.566888	2.232114	0.222182
C	3.958333	1.004930	-0.201788
C	-1.452258	3.676982	0.213937
C	-1.743937	-1.940879	-1.328842
C	-2.729125	0.264409	-0.921492
C	-2.128903	3.860199	-1.133488
H	2.205203	-1.931559	1.622519
H	3.575452	-1.352135	0.726107
H	1.106538	-2.701132	-0.461613
H	2.675519	-3.424002	-0.221295
H	2.135343	-1.056409	-2.074620
H	3.683866	-1.842652	-1.852269
H	2.718850	-3.991215	-2.739945
H	1.164409	-3.194504	-2.960651
H	2.557276	-2.685095	-3.908906
H	4.291813	1.988405	-0.522940
H	4.197365	0.288222	-0.987980
H	4.538964	0.717794	0.676265
H	0.541351	4.170811	-0.259792
H	-1.905181	2.854034	0.761919
H	-1.601323	4.573016	0.818677
H	-2.442229	-2.055120	-2.155103
H	-1.579273	-2.925337	-0.901712
H	-0.804402	-1.550369	-1.726846
H	-3.524334	0.082404	-1.642622
H	-3.115667	0.928450	-0.156962
H	-1.895452	0.744456	-1.431152
H	-1.720308	4.719084	-1.667678
H	-3.197308	4.032103	-0.997827
H	-2.006612	2.982894	-1.768970

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	1.442785
S1	O2	1.645895
S1	O3	1.440507
S1	N7	1.619054
O2	C14	1.368043
N5	C13	1.327104
N5	C16	1.336395
N6	C14	1.306011
N6	C16	1.335067
N7	C19	1.460543
N7	C20	1.459008
N8	C18	1.445357
N8	C16	1.343820
N8	H34	1.007330
C9	H23	1.091296
C9	H22	1.092376
C9	C10	1.532210
C9	C11	1.502950
C10	C12	1.522124
C10	H24	1.093702
C10	H25	1.093992
C11	C14	1.388603
C11	C13	1.400743
C12	H27	1.094295
C12	C15	1.520801
C12	H26	1.094283
C13	C17	1.495234
C15	H30	1.090632
C15	H29	1.092417
C15	H28	1.091593
C17	H31	1.087001
C17	H32	1.090369
C17	H33	1.091126
C18	H36	1.091241
C18	H35	1.087505
C18	C21	1.518872
C19	H38	1.085685
C19	H37	1.087828
C19	H39	1.092534
C20	H42	1.088673
C20	H40	1.088812
C20	H41	1.083915
C21	H43	1.090868
C21	H45	1.090164
C21	H44	1.090616

Solvation input


CPCM Dielectric	-0.03326874Eh
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	-1352.85131792	Eh
Nuclear Repulsion	2110.41266941	Eh
Electronic Energy	-3463.26398733	Eh
One Electron Energy	-6044.87425669	Eh
Two Electron Energy	2581.61026936	Eh
Potential Energy	-2700.56796544	Eh
Kinetic Energy	1347.71664752	Eh
Virial Ratio	2.00380990
Dispersion correction	-0.025776731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01246	-10.14619	0.86627
y	-0.30533	1.44486	1.13953
z	-23.63011	20.74932	-2.88080
μ [Debye]			8.17651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85131792	Eh
Final Single Point Energy	-1352.87709465
CPCM Dielectric	-0.03326874	Eh
Nuclear Repulsion	2110.41266941	Eh
Dispersion correction	-0.025776731	Eh

Report data

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