bupirimate_CONF150_octanol

Title:	bupirimate_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380772
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_CONF150_octanol
S	-1.952042	-1.112248	-1.011697
O	-0.310331	-0.988440	-1.119928
O	-2.116053	-2.457166	-1.503045
O	-2.578890	-0.010350	-1.691173
N	1.881688	2.215581	-0.039258
N	-0.213620	1.197433	-0.435451
N	-2.317605	-1.078767	0.562119
N	-0.049471	3.414806	0.162543
C	2.449921	-1.403001	-1.007671
C	2.279855	-2.469551	0.080164
C	1.798458	-0.085189	-0.695147
C	2.850032	-2.081698	1.437490
C	2.492528	1.072040	-0.322654
C	0.419314	0.094042	-0.730634
C	2.655507	-3.170095	2.482336
C	0.548710	2.243031	-0.106497
C	3.986609	1.088639	-0.235565
C	-1.469816	3.672986	0.128955
C	-2.693333	0.155264	1.237165
C	-1.726764	-2.096236	1.421455
C	-2.080560	3.831306	1.511447
H	3.515868	-1.247210	-1.183677
H	2.056330	-1.797001	-1.948186
H	2.767611	-3.385824	-0.266553
H	1.220825	-2.720226	0.190113
H	3.917802	-1.862489	1.337405
H	2.378764	-1.158400	1.787769
H	3.143914	-4.100866	2.186686
H	3.068979	-2.876083	3.448316
H	1.596886	-3.391938	2.635092
H	4.441708	0.897945	-1.209253
H	4.361057	0.324363	0.446128
H	4.332238	2.058514	0.114981
H	0.564433	4.170753	0.420030
H	-1.640548	4.582911	-0.450618
H	-1.952229	2.861770	-0.412775
H	-1.845349	0.603736	1.753395
H	-3.460044	-0.091753	1.970895
H	-3.112361	0.874591	0.542369
H	-2.406433	-2.269136	2.254139
H	-1.604354	-3.040386	0.898638
H	-0.763065	-1.776996	1.826246
H	-3.152524	4.018243	1.432137
H	-1.637565	4.672195	2.047568
H	-1.939358	2.937099	2.119114

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	1.441224
S1	O2	1.649926
S1	O4	1.438334
S1	N7	1.616061
O2	C14	1.362240
N5	C13	1.327074
N5	C16	1.334955
N6	C14	1.305837
N6	C16	1.335153
N7	C20	1.456981
N7	C19	1.455916
N8	C18	1.444010
N8	H34	1.007290
N8	C16	1.342855
C9	H22	1.091555
C9	C10	1.532918
C9	H23	1.093032
C9	C11	1.502898
C10	H24	1.094383
C10	H25	1.093833
C10	C12	1.522454
C11	C14	1.391194
C11	C13	1.399880
C12	H26	1.094624
C12	C15	1.521233
C12	H27	1.094197
C13	C17	1.496709
C15	H30	1.092349
C15	H29	1.091109
C15	H28	1.091918
C17	H31	1.091580
C17	H33	1.087658
C17	H32	1.090429
C18	H35	1.092254
C18	H36	1.088239
C18	C21	1.519657
C19	H37	1.089356
C19	H38	1.089598
C19	H39	1.084323
C20	H41	1.086159
C20	H40	1.088672
C20	H42	1.092925
C21	H45	1.090323
C21	H43	1.091028
C21	H44	1.091222

Solvation input


CPCM Dielectric	-0.02688011Eh
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	-1352.85684097	Eh
Nuclear Repulsion	2103.40520352	Eh
Electronic Energy	-3456.26204449	Eh
One Electron Energy	-6030.95584086	Eh
Two Electron Energy	2574.69379637	Eh
Potential Energy	-2700.56881291	Eh
Kinetic Energy	1347.71197195	Eh
Virial Ratio	2.00381748
Dispersion correction	-0.025235867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.99172	-12.09426	0.89746
y	-1.46009	2.38558	0.92550
z	21.50362	-18.96718	2.53644
μ [Debye]			7.23208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85684097	Eh
Final Single Point Energy	-1352.88207683
CPCM Dielectric	-0.02688011	Eh
Nuclear Repulsion	2103.40520352	Eh
Dispersion correction	-0.025235867	Eh

Report data

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