bupirimate_CONF54_octanol

Title:	bupirimate_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380739
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_CONF54_octanol
S	-2.108975	-0.469166	0.063601
O	-0.479606	-0.705522	-0.054489
O	-2.519983	0.316174	-1.071033
O	-2.402752	-0.057540	1.410959
N	2.075708	2.414509	-0.001829
N	-0.094966	1.519420	0.268202
N	-2.606199	-1.999603	-0.142103
N	0.314054	3.747228	0.606369
C	2.207997	-1.307073	-0.665014
C	2.570595	-2.096134	0.595737
C	1.712035	0.074608	-0.356728
C	3.129844	-3.485965	0.310231
C	2.533059	1.207241	-0.307930
C	0.386988	0.345482	-0.041108
C	2.132762	-4.431008	-0.345025
C	0.775211	2.530263	0.277679
C	3.993116	1.107889	-0.618038
C	-1.078943	4.047584	0.850739
C	-2.486802	-2.581072	-1.473819
C	-2.391055	-2.941120	0.949964
C	-1.921869	4.143372	-0.410597
H	3.084482	-1.248506	-1.314969
H	1.453390	-1.847674	-1.239621
H	1.686737	-2.183481	1.235700
H	3.305749	-1.525808	1.171397
H	4.020745	-3.397073	-0.319720
H	3.470278	-3.924881	1.251928
H	1.831379	-4.092851	-1.337666
H	2.554722	-5.430366	-0.462258
H	1.226503	-4.528228	0.257391
H	4.489906	0.370006	0.013716
H	4.478677	2.069561	-0.467675
H	4.157251	0.803636	-1.653632
H	0.966068	4.508904	0.520211
H	-1.496635	3.291216	1.516402
H	-1.106760	4.993070	1.391939
H	-1.487597	-2.979744	-1.665527
H	-2.735414	-1.857049	-2.244080
H	-3.203691	-3.396810	-1.547135
H	-1.380886	-3.358282	0.946515
H	-2.582304	-2.478257	1.913395
H	-3.101384	-3.757118	0.830037
H	-2.951152	4.400864	-0.155406
H	-1.941710	3.192975	-0.943561
H	-1.542546	4.912372	-1.085163

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	1.439137
S1	O2	1.650652
S1	N7	1.622277
S1	O3	1.439820
O2	C14	1.362268
N5	C13	1.326787
N5	C16	1.335221
N6	C14	1.306171
N6	C16	1.333830
N7	C19	1.458022
N7	C20	1.457859
N8	C18	1.445812
N8	H34	1.006328
N8	C16	1.342277
C9	C11	1.500020
C9	H22	1.092748
C9	H23	1.091721
C9	C10	1.530878
C10	C12	1.525091
C10	H24	1.094709
C10	H25	1.094124
C11	C14	1.388790
C11	C13	1.399757
C12	H27	1.093314
C12	C15	1.522051
C12	H26	1.094735
C13	C17	1.495929
C15	H30	1.092548
C15	H29	1.091105
C15	H28	1.091109
C17	H32	1.087746
C17	H33	1.091772
C17	H31	1.091048
C18	H36	1.089778
C18	H35	1.090718
C18	C21	1.520088
C19	H37	1.092750
C19	H38	1.085965
C19	H39	1.088455
C20	H40	1.092922
C20	H41	1.085826
C20	H42	1.088486
C21	H44	1.089816
C21	H45	1.091002
C21	H43	1.091260

Solvation input


CPCM Dielectric	-0.02601341Eh
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	-1352.86027539	Eh
Nuclear Repulsion	2069.69234923	Eh
Electronic Energy	-3422.55262463	Eh
One Electron Energy	-5964.45839428	Eh
Two Electron Energy	2541.90576965	Eh
Potential Energy	-2700.58291954	Eh
Kinetic Energy	1347.72264415	Eh
Virial Ratio	2.00381208
Dispersion correction	-0.022621007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.80305	-11.89528	0.90778
y	-16.28279	14.46184	-1.82095
z	-3.07246	2.63195	-0.44051
μ [Debye]			5.29156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.86027539	Eh
Final Single Point Energy	-1352.8828964
CPCM Dielectric	-0.02601341	Eh
Nuclear Repulsion	2069.69234923	Eh
Dispersion correction	-0.022621007	Eh

Report data

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