bupirimate_CONF4_water

Title:	bupirimate_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380694
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_CONF4_water
S	-1.605542	-1.444121	0.103244
O	-0.498085	-0.813486	1.141902
O	-1.578084	-2.845819	0.444298
O	-1.268801	-1.009402	-1.229588
N	1.907096	2.275982	0.142071
N	-0.242975	1.332474	0.398806
N	-3.057744	-0.851043	0.532811
N	0.027976	3.496722	-0.337927
C	2.291874	-1.317601	1.264191
C	2.221561	-2.395070	0.176626
C	1.698107	0.004411	0.866264
C	2.876593	-2.009031	-1.141616
C	2.458999	1.139119	0.540978
C	0.334132	0.217921	0.765911
C	2.759841	-3.109210	-2.185297
C	0.574257	2.330595	0.066024
C	3.951305	1.119017	0.627089
C	-1.338620	3.597181	-0.808090
C	-3.533741	-1.216604	1.866964
C	-3.384336	0.523165	0.159278
C	-1.571047	2.942704	-2.159826
H	1.794970	-1.692284	2.161709
H	3.335213	-1.172294	1.547897
H	1.180905	-2.672874	-0.007865
H	2.701010	-3.297400	0.567775
H	2.417816	-1.094967	-1.529865
H	3.932392	-1.775959	-0.973350
H	3.237912	-4.030827	-1.848337
H	1.714598	-3.341421	-2.398451
H	3.229405	-2.820389	-3.126299
H	4.379070	0.336764	-0.000646
H	4.283987	0.924220	1.647952
H	4.363849	2.073821	0.311425
H	0.684528	4.153822	-0.728702
H	-2.003841	3.168751	-0.059922
H	-1.579166	4.657954	-0.862493
H	-3.041292	-0.642121	2.653829
H	-3.404405	-2.277247	2.056530
H	-4.599611	-1.004235	1.901311
H	-3.046588	0.746629	-0.846673
H	-4.468544	0.609533	0.174523
H	-2.962065	1.249101	0.852877
H	-0.957068	3.408175	-2.931992
H	-2.615116	3.047903	-2.457332
H	-1.334761	1.878609	-2.134862

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	1.626395
S1	O4	1.441810
S1	O3	1.442854
S1	O2	1.644072
O2	C14	1.377590
N5	C16	1.336123
N5	C13	1.325210
N6	C14	1.307688
N6	C16	1.332238
N7	C19	1.462933
N7	C20	1.461040
N8	C18	1.448699
N8	H34	1.007743
N8	C16	1.349612
C9	H23	1.090944
C9	C10	1.532541
C9	H22	1.092172
C9	C11	1.502871
C10	H25	1.094106
C10	H24	1.092784
C10	C12	1.521793
C11	C14	1.384227
C11	C13	1.404397
C12	H27	1.094234
C12	C15	1.520952
C12	H26	1.093950
C13	C17	1.494924
C15	H29	1.091737
C15	H30	1.090593
C15	H28	1.091546
C17	H33	1.086962
C17	H32	1.091231
C17	H31	1.090392
C18	H35	1.088957
C18	C21	1.519721
C18	H36	1.089064
C19	H38	1.085185
C19	H39	1.087363
C19	H37	1.091647
C20	H40	1.084411
C20	H41	1.087749
C20	H42	1.089209
C21	H43	1.090813
C21	H45	1.090299
C21	H44	1.090714

Solvation input


CPCM Dielectric	-0.02928604Eh
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	-1352.85234652	Eh
Nuclear Repulsion	2113.73758839	Eh
Electronic Energy	-3466.58993491	Eh
One Electron Energy	-6052.51162730	Eh
Two Electron Energy	2585.92169239	Eh
Potential Energy	-2700.56757773	Eh
Kinetic Energy	1347.71523121	Eh
Virial Ratio	2.00381172
Dispersion correction	-0.025237400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.11615	-7.69291	-0.57676
y	1.19884	0.69773	1.89657
z	-6.62859	7.46341	0.83483
μ [Debye]			5.46727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85234652	Eh
Final Single Point Energy	-1352.87758392
CPCM Dielectric	-0.02928604	Eh
Nuclear Repulsion	2113.73758839	Eh
Dispersion correction	-0.025237400	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License