bupirimate_CONF37_octanol

Title:	bupirimate_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380749
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_CONF37_octanol
S	-1.523411	-1.357996	0.633387
O	-0.471313	-0.798272	-0.492354
O	-1.164799	-0.754154	1.893106
O	-1.467726	-2.784176	0.445041
N	1.839513	2.468280	0.058873
N	-0.235518	1.464367	-0.471050
N	-2.995832	-0.834000	0.184616
N	0.053299	3.745186	-0.572922
C	2.184552	-1.276485	0.424314
C	2.613412	-1.984228	-0.862716
C	1.619790	0.091667	0.178731
C	3.203362	-3.371197	-0.629479
C	2.362666	1.277633	0.299067
C	0.316867	0.301383	-0.235344
C	2.233769	-4.353389	0.014174
C	0.556169	2.526509	-0.315546
C	3.798695	1.248172	0.714114
C	-1.325902	4.017502	-0.901960
C	-3.518727	-1.343016	-1.079495
C	-3.341043	0.558878	0.450394
C	-2.222497	4.186356	0.313952
H	1.454478	-1.888198	0.957631
H	3.041402	-1.204246	1.097871
H	3.347654	-1.363030	-1.384258
H	1.753749	-2.067789	-1.533867
H	3.532719	-3.771608	-1.592035
H	4.104465	-3.288358	-0.013524
H	1.288656	-4.395095	-0.531930
H	2.649507	-5.362004	0.030300
H	2.000758	-4.088099	1.046265
H	3.907911	0.873719	1.733720
H	4.225552	2.247763	0.673339
H	4.388612	0.595035	0.069241
H	0.661220	4.523507	-0.377243
H	-1.342223	4.928088	-1.501686
H	-1.700422	3.217818	-1.540368
H	-3.117491	-0.801610	-1.939429
H	-4.599750	-1.217463	-1.065474
H	-3.313278	-2.403166	-1.194375
H	-4.427127	0.631567	0.445094
H	-2.995072	0.865631	1.432619
H	-2.935862	1.233227	-0.305174
H	-3.251790	4.372797	0.003436
H	-1.902002	5.029539	0.927582
H	-2.218783	3.294633	0.941044

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	1.626035
S1	O3	1.442262
S1	O4	1.439640
S1	O2	1.639358
O2	C14	1.377143
N5	C13	1.322506
N5	C16	1.338115
N6	C14	1.308900
N6	C16	1.333827
N7	C20	1.459424
N7	C19	1.459621
N8	C18	1.443820
N8	H34	1.006798
N8	C16	1.343240
C9	H23	1.092286
C9	C11	1.500369
C9	H22	1.091617
C9	C10	1.530120
C10	C12	1.525163
C10	H25	1.093822
C10	H24	1.094077
C11	C14	1.383130
C11	C13	1.404586
C12	H26	1.093306
C12	C15	1.522859
C12	H27	1.094646
C13	C17	1.495096
C15	H28	1.092340
C15	H29	1.091056
C15	H30	1.090818
C17	H31	1.091668
C17	H32	1.087682
C17	H33	1.091078
C18	H35	1.090461
C18	H36	1.089644
C18	C21	1.520143
C19	H39	1.085967
C19	H38	1.088380
C19	H37	1.092519
C20	H41	1.085615
C20	H40	1.088527
C20	H42	1.090780
C21	H45	1.090150
C21	H43	1.091157
C21	H44	1.090970

Solvation input


CPCM Dielectric	-0.02474081Eh
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	-1352.85815338	Eh
Nuclear Repulsion	2083.92255054	Eh
Electronic Energy	-3436.78070392	Eh
One Electron Energy	-5992.77722825	Eh
Two Electron Energy	2555.99652434	Eh
Potential Energy	-2700.57243264	Eh
Kinetic Energy	1347.71427926	Eh
Virial Ratio	2.00381674
Dispersion correction	-0.023946126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.03145	-5.70551	-0.67407
y	-0.41301	2.26029	1.84728
z	-4.49041	3.37193	-1.11848
μ [Debye]			5.75019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85815338	Eh
Final Single Point Energy	-1352.8820995
CPCM Dielectric	-0.02474081	Eh
Nuclear Repulsion	2083.92255054	Eh
Dispersion correction	-0.023946126	Eh

Report data

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