bupirimate_CONF39_octanol

Title:	bupirimate_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380747
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_CONF39_octanol
S	-2.177070	-0.422789	-0.018647
O	-0.554517	-0.701000	0.111484
O	-2.438666	0.093153	-1.337260
O	-2.597783	0.288683	1.160806
N	2.070427	2.357296	0.276635
N	-0.120044	1.532287	-0.048634
N	-2.705698	-1.955105	0.065050
N	0.334385	3.768367	-0.224841
C	2.123160	-1.405778	0.662943
C	2.431026	-2.126738	-0.650522
C	1.655799	0.005276	0.458917
C	2.914753	-3.555481	-0.441731
C	2.501786	1.120745	0.488685
C	0.336508	0.328954	0.170476
C	3.205980	-4.273770	-1.750233
C	0.771697	2.522318	0.013235
C	3.961118	0.965372	0.779542
C	-1.050845	4.109898	-0.462637
C	-2.610754	-2.632716	1.354081
C	-2.455259	-2.821022	-1.082691
C	-1.904973	4.141225	0.794171
H	1.372114	-1.972690	1.218822
H	3.015697	-1.409830	1.292522
H	3.187560	-1.562789	-1.206023
H	1.535899	-2.132654	-1.280217
H	3.815899	-3.547486	0.179574
H	2.162062	-4.115213	0.122521
H	2.314989	-4.332199	-2.378866
H	3.978549	-3.758502	-2.324750
H	3.552541	-5.294099	-1.578753
H	4.125731	0.581810	1.788388
H	4.468879	1.923681	0.696209
H	4.435222	0.264731	0.090550
H	1.002504	4.510950	-0.104077
H	-1.055771	5.088416	-0.942457
H	-1.475652	3.405272	-1.178699
H	-2.870776	-1.965787	2.170618
H	-1.616285	-3.048259	1.531531
H	-3.330572	-3.448962	1.354020
H	-1.447673	-3.243070	-1.071083
H	-3.171715	-3.639306	-1.043700
H	-2.611401	-2.292197	-2.018101
H	-1.508275	4.844638	1.527788
H	-1.964735	3.155278	1.254601
H	-2.921104	4.453893	0.547940

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	O3	1.439920
S1	N7	1.623097
S1	O2	1.651367
S1	O4	1.440243
O2	C14	1.363162
N5	C13	1.326685
N5	C16	1.335407
N6	C14	1.305549
N6	C16	1.333863
N7	C19	1.459374
N7	C20	1.459398
N8	C18	1.446393
N8	H34	1.006179
N8	C16	1.341849
C9	H23	1.092249
C9	C11	1.500375
C9	C10	1.529626
C9	H22	1.092914
C10	H24	1.094972
C10	C12	1.522791
C10	H25	1.094442
C11	C14	1.388702
C11	C13	1.400304
C12	H26	1.094599
C12	H27	1.094634
C12	C15	1.520832
C13	C17	1.496124
C15	H29	1.091986
C15	H30	1.091138
C15	H28	1.091997
C17	H31	1.091782
C17	H32	1.087714
C17	H33	1.091046
C18	H35	1.089839
C18	H36	1.090735
C18	C21	1.519896
C19	H38	1.092306
C19	H37	1.085881
C19	H39	1.088299
C20	H40	1.092469
C20	H42	1.085831
C20	H41	1.088310
C21	H45	1.091290
C21	H43	1.091033
C21	H44	1.089798

Solvation input


CPCM Dielectric	-0.02632678Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.86166517	Eh
Nuclear Repulsion	2056.71747540	Eh
Electronic Energy	-3409.57914057	Eh
One Electron Energy	-5938.50685176	Eh
Two Electron Energy	2528.92771119	Eh
Potential Energy	-2700.57602325	Eh
Kinetic Energy	1347.71435808	Eh
Virial Ratio	2.00381929
Dispersion correction	-0.021908642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.56781	-13.69182	0.87599
y	-16.41453	14.55432	-1.86021
z	-1.40856	1.73503	0.32647
μ [Debye]			5.29179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.86166517	Eh
Final Single Point Energy	-1352.88357381
CPCM Dielectric	-0.02632678	Eh
Nuclear Repulsion	2056.7174754	Eh
Dispersion correction	-0.021908642	Eh

Report data

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