bupirimate_CONF354_octanol

Title:	bupirimate_CONF354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380750
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_CONF354_octanol
S	-1.955885	-0.690042	-0.872672
O	-0.768055	-0.429267	0.226999
O	-1.310431	-1.139283	-2.082612
O	-2.816312	0.463634	-0.909732
N	2.015695	2.453421	-0.300365
N	-0.209564	1.772413	0.120072
N	-2.727740	-1.925092	-0.158943
N	0.353763	3.994296	0.028273
C	1.869982	-1.319781	-0.436380
C	2.146554	-1.997912	0.905918
C	1.476703	0.122596	-0.309449
C	2.535785	-3.461676	0.746670
C	2.384996	1.188934	-0.422417
C	0.188282	0.533907	-0.015472
C	2.765508	-4.160524	2.077416
C	0.726211	2.706639	-0.050320
C	3.833077	0.938393	-0.698138
C	-0.974009	4.435892	0.391184
C	-2.016067	-3.197408	-0.077884
C	-3.529139	-1.609569	1.021379
C	-1.243814	4.410983	1.886991
H	2.757452	-1.400309	-1.067859
H	1.090705	-1.873331	-0.964555
H	1.259518	-1.922238	1.542432
H	2.943356	-1.461817	1.431855
H	1.752886	-3.986594	0.189803
H	3.440049	-3.532397	0.134140
H	1.864780	-4.147128	2.694660
H	3.049383	-5.204659	1.936742
H	3.561595	-3.679402	2.649260
H	4.265482	0.242527	0.022175
H	4.393853	1.869394	-0.656032
H	3.975060	0.502194	-1.688951
H	1.093369	4.676066	-0.007804
H	-1.087436	5.450895	0.010263
H	-1.707252	3.820926	-0.130721
H	-1.284995	-3.214052	0.734001
H	-1.521703	-3.432080	-1.016251
H	-2.752896	-3.976233	0.107626
H	-2.917951	-1.478131	1.917311
H	-4.127940	-0.718221	0.860576
H	-4.211911	-2.440247	1.187382
H	-2.250338	4.777869	2.094549
H	-0.540281	5.045485	2.428005
H	-1.170491	3.399889	2.288204

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	O2	1.639579
S1	O3	1.443046
S1	N7	1.621887
S1	O4	1.439679
O2	C14	1.378795
N5	C16	1.337689
N5	C13	1.322954
N6	C14	1.307880
N6	C16	1.333224
N7	C19	1.460081
N7	C20	1.461149
N8	H34	1.006543
N8	C16	1.342742
N8	C18	1.445576
C9	H22	1.092178
C9	C11	1.500410
C9	C10	1.529090
C9	H23	1.092089
C10	H25	1.094943
C10	C12	1.522979
C10	H24	1.094399
C11	C13	1.405288
C11	C14	1.384062
C12	H27	1.094481
C12	H26	1.094792
C12	C15	1.520541
C13	C17	1.495236
C15	H30	1.091897
C15	H29	1.091143
C15	H28	1.092008
C17	H32	1.087661
C17	H33	1.091851
C17	H31	1.090896
C18	C21	1.520149
C18	H35	1.090045
C18	H36	1.090052
C19	H39	1.088071
C19	H38	1.086278
C19	H37	1.092658
C20	H40	1.092484
C20	H41	1.085782
C20	H42	1.088008
C21	H45	1.090256
C21	H43	1.091227
C21	H44	1.090985

Solvation input


CPCM Dielectric	-0.02768486Eh
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	-1352.85913359	Eh
Nuclear Repulsion	2054.04933194	Eh
Electronic Energy	-3406.90846552	Eh
One Electron Energy	-5933.14791578	Eh
Two Electron Energy	2526.23945026	Eh
Potential Energy	-2700.56736746	Eh
Kinetic Energy	1347.70823387	Eh
Virial Ratio	2.00382197
Dispersion correction	-0.022195142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.18485	-11.69089	0.49396
y	-13.18942	12.06085	-1.12856
z	15.60848	-13.91828	1.69021
μ [Debye]			5.31622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85913359	Eh
Final Single Point Energy	-1352.88132873
CPCM Dielectric	-0.02768486	Eh
Nuclear Repulsion	2054.04933194	Eh
Dispersion correction	-0.022195142	Eh

Report data

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