bupirimate_CONF34_water

Title:	bupirimate_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380698
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_CONF34_water
S	-1.598289	-1.464780	-0.075837
O	-0.395624	-0.838322	0.850923
O	-1.596531	-2.842537	0.351834
O	-1.347189	-1.126853	-1.455029
N	1.916861	2.311259	-0.178941
N	-0.195250	1.254375	-0.057279
N	-2.992847	-0.789306	0.413068
N	0.053281	3.333667	-1.017728
C	2.413944	-1.149689	1.241597
C	3.011328	-2.065005	0.167600
C	1.761226	0.086301	0.691612
C	1.992223	-2.652226	-0.798276
C	2.484922	1.242219	0.357176
C	0.401562	0.207380	0.454010
C	2.632447	-3.584330	-1.815516
C	0.597216	2.272490	-0.394558
C	3.956415	1.319921	0.606756
C	-1.368977	3.558085	-1.147001
C	-3.355817	-0.996277	1.814567
C	-3.354966	0.532194	-0.091789
C	-2.025696	4.096553	0.112819
H	1.700824	-1.720492	1.838002
H	3.207253	-0.858576	1.933442
H	3.539132	-2.879191	0.672917
H	3.771221	-1.520782	-0.401637
H	1.226541	-3.195199	-0.237573
H	1.476351	-1.847399	-1.329004
H	3.123730	-4.428597	-1.328126
H	1.892796	-3.989519	-2.507126
H	3.386710	-3.064486	-2.409407
H	4.184054	1.174500	1.664134
H	4.345880	2.288606	0.304122
H	4.497912	0.548637	0.057776
H	0.658860	4.131116	-1.124466
H	-1.508598	4.263262	-1.965518
H	-1.845453	2.629291	-1.456083
H	-3.171200	-2.019512	2.126381
H	-4.423477	-0.812257	1.907965
H	-2.826697	-0.312493	2.480849
H	-4.432661	0.631016	0.019631
H	-2.867387	1.332279	0.463371
H	-3.119973	0.626562	-1.146360
H	-3.096817	4.226713	-0.046719
H	-1.609455	5.065779	0.390112
H	-1.892605	3.418102	0.956017

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	1.624834
S1	O4	1.442018
S1	O3	1.442609
S1	O2	1.642479
O2	C14	1.373513
N5	C13	1.323994
N5	C16	1.337706
N6	C14	1.309122
N6	C16	1.333536
N7	C19	1.462458
N7	C20	1.460265
N8	C18	1.445646
N8	H34	1.006997
N8	C16	1.345475
C9	C11	1.502064
C9	H23	1.092124
C9	C10	1.532364
C9	H22	1.090896
C10	C12	1.521946
C10	H25	1.094371
C10	H24	1.093993
C11	C14	1.385569
C11	C13	1.404183
C12	H26	1.093378
C12	C15	1.521013
C12	H27	1.093409
C13	C17	1.494530
C15	H30	1.091722
C15	H28	1.091648
C15	H29	1.090681
C17	H31	1.091336
C17	H32	1.087024
C17	H33	1.090631
C18	H35	1.089375
C18	H36	1.088678
C18	C21	1.519333
C19	H37	1.085505
C19	H38	1.087421
C19	H39	1.091540
C20	H40	1.087937
C20	H42	1.084549
C20	H41	1.089069
C21	H43	1.090731
C21	H45	1.090409
C21	H44	1.090664

Solvation input


CPCM Dielectric	-0.03106805Eh
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	-1352.85310249	Eh
Nuclear Repulsion	2104.57487652	Eh
Electronic Energy	-3457.42797900	Eh
One Electron Energy	-6034.18785253	Eh
Two Electron Energy	2576.75987353	Eh
Potential Energy	-2700.56480023	Eh
Kinetic Energy	1347.71169774	Eh
Virial Ratio	2.00381491
Dispersion correction	-0.024829731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.22263	-6.80438	-0.58175
y	3.47410	-1.15146	2.32265
z	1.01524	0.27993	1.29517
μ [Debye]			6.91938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85310249	Eh
Final Single Point Energy	-1352.87793222
CPCM Dielectric	-0.03106805	Eh
Nuclear Repulsion	2104.57487652	Eh
Dispersion correction	-0.024829731	Eh

Report data

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