bupirimate_CONF55_octanol

Title:	bupirimate_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380738
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_CONF55_octanol
S	-1.708855	-1.332225	0.482936
O	-0.579836	-0.785664	-0.575953
O	-1.410976	-0.743764	1.765429
O	-1.674857	-2.758126	0.285602
N	1.855104	2.333850	0.236120
N	-0.233655	1.458647	-0.446946
N	-3.137583	-0.772243	-0.050378
N	0.164906	3.723523	-0.424115
C	2.008229	-1.435280	0.434718
C	2.496899	-2.085802	-0.862216
C	1.517247	-0.031871	0.232428
C	2.858602	-3.559278	-0.706314
C	2.307625	1.109185	0.447065
C	0.249004	0.260670	-0.236117
C	4.000815	-3.824556	0.263981
C	0.598120	2.472111	-0.201077
C	3.714934	0.988773	0.937677
C	-1.181579	4.072536	-0.812128
C	-3.454007	0.632642	0.187095
C	-3.606123	-1.278398	-1.337090
C	-2.149396	4.170526	0.356150
H	1.220447	-2.055392	0.870723
H	2.809086	-1.431835	1.175300
H	3.361618	-1.532471	-1.243684
H	1.717934	-1.992970	-1.623527
H	1.971028	-4.115285	-0.387460
H	3.124835	-3.956978	-1.689386
H	3.744483	-3.553173	1.289337
H	4.269881	-4.882098	0.272658
H	4.895984	-3.262006	-0.011605
H	4.195490	1.964394	0.955464
H	4.305781	0.325521	0.304082
H	3.745327	0.576242	1.948038
H	0.795718	4.463133	-0.162516
H	-1.129323	5.030629	-1.329817
H	-1.541066	3.345058	-1.539836
H	-2.974194	1.291504	-0.538089
H	-3.168019	0.930804	1.191102
H	-4.533710	0.740576	0.104257
H	-4.678523	-1.101465	-1.390100
H	-3.128627	-0.771827	-2.179265
H	-3.444899	-2.349096	-1.422430
H	-1.849383	4.953752	1.053975
H	-2.205329	3.232320	0.908139
H	-3.152355	4.409147	-0.001388

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	1.624582
S1	O3	1.442153
S1	O4	1.439892
S1	O2	1.641542
O2	C14	1.377418
N5	C13	1.322527
N5	C16	1.338008
N6	C14	1.308647
N6	C16	1.333945
N7	C19	1.459527
N7	C20	1.459915
N8	C18	1.444087
N8	H34	1.006668
N8	C16	1.342927
C9	C11	1.500514
C9	H23	1.090800
C9	H22	1.093270
C9	C10	1.531018
C10	C12	1.525210
C10	H25	1.093160
C10	H24	1.095186
C11	C14	1.383313
C11	C13	1.404555
C12	H26	1.094806
C12	H27	1.093378
C12	C15	1.522004
C13	C17	1.495232
C15	H30	1.092583
C15	H29	1.091268
C15	H28	1.091196
C17	H33	1.091758
C17	H31	1.087698
C17	H32	1.091076
C18	H35	1.090264
C18	H36	1.089961
C18	C21	1.520245
C19	H38	1.085689
C19	H39	1.088242
C19	H37	1.090968
C20	H42	1.086126
C20	H40	1.088190
C20	H41	1.092646
C21	H43	1.091059
C21	H45	1.091192
C21	H44	1.089977

Solvation input


CPCM Dielectric	-0.02498854Eh
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	-1352.85835092	Eh
Nuclear Repulsion	2073.42691947	Eh
Electronic Energy	-3426.28527039	Eh
One Electron Energy	-5971.74153328	Eh
Two Electron Energy	2545.45626289	Eh
Potential Energy	-2700.56833779	Eh
Kinetic Energy	1347.70998687	Eh
Virial Ratio	2.00382008
Dispersion correction	-0.023557052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.64427	-9.24474	-0.60047
y	0.16039	1.66108	1.82147
z	-3.97346	2.83211	-1.14136
μ [Debye]			5.67284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85835092	Eh
Final Single Point Energy	-1352.88190797
CPCM Dielectric	-0.02498854	Eh
Nuclear Repulsion	2073.42691947	Eh
Dispersion correction	-0.023557052	Eh

Report data

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