bupirimate_CONF68_octanol

Title:	bupirimate_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380737
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_CONF68_octanol
S	-2.229503	-0.391667	-0.110640
O	-0.612338	-0.722018	-0.045607
O	-2.500809	0.253611	-1.368124
O	-2.602044	0.211229	1.142457
N	2.085102	2.247573	0.371613
N	-0.126995	1.505813	-0.004342
N	-2.800755	-1.908327	-0.161166
N	0.381555	3.738149	0.018143
C	2.055805	-1.534196	0.400736
C	2.324765	-2.129147	-0.984416
C	1.617672	-0.100907	0.337625
C	2.774136	-3.586206	-0.951413
C	2.489235	0.987297	0.465347
C	0.302921	0.276699	0.096785
C	4.130763	-3.800943	-0.295502
C	0.788963	2.464958	0.136255
C	3.946434	0.775496	0.730011
C	-0.995923	4.135441	-0.167510
C	-2.724311	-2.708427	1.055309
C	-2.626479	-2.664738	-1.395461
C	-1.834382	4.076009	1.099041
H	1.299323	-2.138086	0.909351
H	2.952033	-1.608598	1.018779
H	3.081644	-1.526818	-1.497982
H	1.415445	-2.047655	-1.586452
H	2.017601	-4.188752	-0.438352
H	2.812325	-3.962047	-1.977390
H	4.903907	-3.201571	-0.781747
H	4.127182	-3.536145	0.762914
H	4.439070	-4.845521	-0.361408
H	4.403646	0.131178	-0.022552
H	4.107178	0.298891	1.698979
H	4.472831	1.727404	0.730663
H	1.069783	4.446479	0.211390
H	-0.980503	5.152931	-0.557568
H	-1.447697	3.509571	-0.938100
H	-2.944018	-2.110348	1.934661
H	-1.748381	-3.184000	1.178864
H	-3.482705	-3.486521	0.990062
H	-3.382821	-3.447311	-1.415636
H	-2.781797	-2.037001	-2.267775
H	-1.641186	-3.132805	-1.460051
H	-1.899300	3.057473	1.481358
H	-2.850198	4.416860	0.892256
H	-1.420543	4.714963	1.880539

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	1.439626
S1	O2	1.651843
S1	N7	1.621462
S1	O3	1.439186
O2	C14	1.362134
N5	C13	1.326803
N5	C16	1.335150
N6	C14	1.306053
N6	C16	1.333681
N7	C20	1.458086
N7	C19	1.458018
N8	H34	1.006347
N8	C16	1.341994
N8	C18	1.445598
C9	C11	1.500087
C9	H23	1.091209
C9	H22	1.093452
C9	C10	1.531324
C10	C12	1.525138
C10	H25	1.093596
C10	H24	1.095179
C11	C13	1.400044
C11	C14	1.388942
C12	H26	1.094823
C12	H27	1.093318
C12	C15	1.522093
C13	C17	1.496107
C15	H29	1.091043
C15	H30	1.091119
C15	H28	1.092443
C17	H32	1.091737
C17	H33	1.087761
C17	H31	1.091118
C18	H35	1.089802
C18	H36	1.090698
C18	C21	1.520098
C19	H38	1.092646
C19	H37	1.085923
C19	H39	1.088508
C20	H41	1.085868
C20	H42	1.092731
C20	H40	1.088522
C21	H45	1.090992
C21	H44	1.091248
C21	H43	1.089861

Solvation input


CPCM Dielectric	-0.02609450Eh
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	-1352.86045022	Eh
Nuclear Repulsion	2059.20135784	Eh
Electronic Energy	-3412.06180806	Eh
One Electron Energy	-5943.51398419	Eh
Two Electron Energy	2531.45217614	Eh
Potential Energy	-2700.58309345	Eh
Kinetic Energy	1347.72264323	Eh
Virial Ratio	2.00381221
Dispersion correction	-0.022251821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.87715	-15.12085	0.75630
y	-15.81232	13.89076	-1.92156
z	0.22108	-0.12545	0.09563
μ [Debye]			5.25452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.86045022	Eh
Final Single Point Energy	-1352.88270204
CPCM Dielectric	-0.0260945	Eh
Nuclear Repulsion	2059.20135784	Eh
Dispersion correction	-0.022251821	Eh

Report data

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