bupirimate_CONF25_water

Title:	bupirimate_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380705
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_CONF25_water
S	-1.526501	-1.509389	0.037357
O	-0.502889	-0.762100	-1.007379
O	-1.080877	-1.217881	1.378058
O	-1.529076	-2.866409	-0.453428
N	1.926057	2.261460	0.133401
N	-0.229960	1.323585	-0.114179
N	-3.006980	-0.884941	-0.202851
N	0.068745	3.410038	0.810710
C	2.289705	-1.244515	-1.240826
C	2.220767	-2.404886	-0.241772
C	1.700358	0.042308	-0.735073
C	2.823808	-2.103041	1.122369
C	2.468136	1.154293	-0.349284
C	0.340589	0.241859	-0.579127
C	2.641732	-3.255509	2.098183
C	0.594400	2.304932	0.253546
C	3.958406	1.138590	-0.466362
C	-1.346801	3.701573	0.857673
C	-3.593367	-1.094475	-1.526477
C	-3.310023	0.428321	0.361474
C	-1.931220	4.168869	-0.464643
H	3.332338	-1.077364	-1.512787
H	1.791802	-1.545238	-2.165357
H	2.736844	-3.260873	-0.685063
H	1.185534	-2.725437	-0.111665
H	3.888809	-1.876318	1.012809
H	2.359525	-1.205563	1.541216
H	3.093493	-4.175283	1.721702
H	3.096101	-3.037672	3.065402
H	1.582523	-3.457013	2.271448
H	4.272597	1.015270	-1.503973
H	4.392417	0.311972	0.097199
H	4.380739	2.067154	-0.090947
H	0.706725	4.176297	0.949232
H	-1.878660	2.821069	1.215899
H	-1.485403	4.472333	1.614602
H	-3.447993	-2.114281	-1.868210
H	-3.193226	-0.401392	-2.268491
H	-4.664020	-0.926249	-1.438957
H	-2.897351	0.531873	1.359200
H	-2.945617	1.238872	-0.268699
H	-4.392445	0.500467	0.439713
H	-1.448235	5.084953	-0.806655
H	-2.995982	4.376223	-0.350937
H	-1.819325	3.414437	-1.243473

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	1.443045
S1	N7	1.624639
S1	O3	1.442580
S1	O2	1.642466
O2	C14	1.379416
N5	C16	1.337772
N5	C13	1.323878
N6	C14	1.308371
N6	C16	1.333354
N7	C20	1.461148
N7	C19	1.462785
N8	C18	1.446018
N8	H34	1.006658
N8	C16	1.344620
C9	C10	1.532750
C9	H23	1.092291
C9	H22	1.090406
C9	C11	1.503007
C10	H24	1.093415
C10	H25	1.091507
C10	C12	1.521726
C11	C14	1.383153
C11	C13	1.405285
C12	H27	1.093827
C12	H26	1.094365
C12	C15	1.521035
C13	C17	1.494944
C15	H30	1.092039
C15	H29	1.090604
C15	H28	1.091701
C17	H33	1.086983
C17	H31	1.091128
C17	H32	1.090534
C18	H36	1.089139
C18	H35	1.089260
C18	C21	1.519352
C19	H37	1.085320
C19	H39	1.087317
C19	H38	1.091358
C20	H40	1.084656
C20	H42	1.087641
C20	H41	1.089451
C21	H43	1.090622
C21	H45	1.090075
C21	H44	1.090708

Solvation input


CPCM Dielectric	-0.03022710Eh
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	-1352.85219709	Eh
Nuclear Repulsion	2109.03190642	Eh
Electronic Energy	-3461.88410351	Eh
One Electron Energy	-6043.21334837	Eh
Two Electron Energy	2581.32924486	Eh
Potential Energy	-2700.57163108	Eh
Kinetic Energy	1347.71943399	Eh
Virial Ratio	2.00380848
Dispersion correction	-0.024959481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.58315	-6.32052	-0.73737
y	3.89159	-1.60175	2.28984
z	1.00654	-1.97247	-0.96593
μ [Debye]			6.58914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85219709	Eh
Final Single Point Energy	-1352.87715657
CPCM Dielectric	-0.0302271	Eh
Nuclear Repulsion	2109.03190642	Eh
Dispersion correction	-0.024959481	Eh

Report data

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