bupirimate_CONF8_water

Title:	bupirimate_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380680
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_CONF8_water
S	-2.066763	-0.543428	-0.095044
O	-0.560071	-0.644341	-0.753910
O	-2.816499	0.451175	-0.819613
O	-1.907716	-0.454276	1.335667
N	2.116154	2.324422	-0.155198
N	-0.096231	1.497738	-0.124092
N	-2.645529	-2.010816	-0.479528
N	0.367999	3.655577	0.498019
C	2.187797	-1.294472	-1.240006
C	2.724073	-2.159426	-0.094962
C	1.690909	0.053464	-0.801520
C	1.665925	-2.613922	0.900069
C	2.544632	1.146360	-0.588775
C	0.360553	0.345757	-0.540660
C	2.249997	-3.463596	2.018066
C	0.806321	2.457495	0.072956
C	4.010122	1.029991	-0.859690
C	-0.980870	3.891086	0.966684
C	-2.940588	-2.268259	-1.887610
C	-2.083984	-3.167161	0.213633
C	-1.276734	3.307524	2.338073
H	2.980945	-1.159571	-1.978645
H	1.397274	-1.840025	-1.758737
H	3.512542	-1.619674	0.438367
H	3.204568	-3.041166	-0.529290
H	1.156091	-1.749024	1.334492
H	0.900350	-3.187310	0.370874
H	2.991147	-2.906644	2.594430
H	1.477221	-3.796563	2.712043
H	2.743291	-4.354209	1.623936
H	4.473657	0.256895	-0.245911
H	4.512962	1.971797	-0.655619
H	4.195561	0.761464	-1.901070
H	1.079918	4.316415	0.762334
H	-1.124821	4.970508	0.983439
H	-1.684558	3.493889	0.235872
H	-2.046703	-2.537677	-2.453274
H	-3.418569	-1.413900	-2.355723
H	-3.639831	-3.100100	-1.930634
H	-1.181688	-3.537784	-0.275328
H	-1.865512	-2.941980	1.252435
H	-2.831146	-3.957704	0.198735
H	-0.609720	3.716623	3.097640
H	-1.175974	2.222696	2.337227
H	-2.300262	3.545034	2.631143

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	1.442282
S1	N7	1.623584
S1	O2	1.647546
S1	O3	1.440951
O2	C14	1.368692
N5	C13	1.326428
N5	C16	1.336198
N6	C14	1.307379
N6	C16	1.332127
N7	C20	1.460458
N7	C19	1.461517
N8	H34	1.006677
N8	C16	1.344695
N8	C18	1.447259
C9	C11	1.502032
C9	H22	1.092186
C9	C10	1.531947
C9	H23	1.091621
C10	C12	1.521950
C10	H24	1.094283
C10	H25	1.094067
C11	C13	1.403041
C11	C14	1.386842
C12	C15	1.520856
C12	H26	1.093939
C12	H27	1.093127
C13	C17	1.494857
C15	H28	1.091648
C15	H30	1.091728
C15	H29	1.090713
C17	H32	1.086964
C17	H33	1.091314
C17	H31	1.090535
C18	H35	1.089107
C18	H36	1.089508
C18	C21	1.519470
C19	H37	1.091601
C19	H38	1.085138
C19	H39	1.087544
C20	H42	1.087856
C20	H41	1.085148
C20	H40	1.091138
C21	H44	1.089498
C21	H45	1.090830
C21	H43	1.090510

Solvation input


CPCM Dielectric	-0.03177613Eh
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	-1352.85391473	Eh
Nuclear Repulsion	2097.24871793	Eh
Electronic Energy	-3450.10263267	Eh
One Electron Energy	-6019.78317655	Eh
Two Electron Energy	2569.68054388	Eh
Potential Energy	-2700.57556596	Eh
Kinetic Energy	1347.72165122	Eh
Virial Ratio	2.00380810
Dispersion correction	-0.023938996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.64780	-11.70552	0.94228
y	-14.86431	12.97423	-1.89009
z	5.94313	-6.70441	-0.76128
μ [Debye]			5.70625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85391473	Eh
Final Single Point Energy	-1352.87785373
CPCM Dielectric	-0.03177613	Eh
Nuclear Repulsion	2097.24871793	Eh
Dispersion correction	-0.023938996	Eh

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