bupirimate_CONF40_octanol

Title:	bupirimate_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380745
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_CONF40_octanol
S	-2.156026	-0.436384	-0.005314
O	-0.537193	-0.675386	-0.222167
O	-2.615326	0.431334	-1.058168
O	-2.376130	-0.120759	1.381458
N	2.072914	2.387414	0.036886
N	-0.113325	1.515105	0.252718
N	-2.678452	-1.944301	-0.294764
N	0.337236	3.705685	0.743169
C	2.132082	-1.284817	-0.873842
C	2.407931	-2.196876	0.323531
C	1.666876	0.083628	-0.472827
C	2.862370	-3.589436	-0.091881
C	2.508030	1.195549	-0.351983
C	0.347001	0.356787	-0.136494
C	3.081783	-4.516406	1.093532
C	0.775632	2.506864	0.329074
C	3.965923	1.091878	-0.671347
C	-1.047330	4.010407	1.026727
C	-2.639962	-2.426106	-1.670474
C	-2.413506	-2.965531	0.711586
C	-1.902887	4.217332	-0.212513
H	3.036932	-1.203682	-1.480211
H	1.388832	-1.758081	-1.521016
H	1.504365	-2.276331	0.935904
H	3.167904	-1.737530	0.964326
H	2.117019	-4.027539	-0.763347
H	3.786214	-3.512169	-0.673628
H	3.410166	-5.506236	0.772716
H	3.841149	-4.124062	1.773040
H	2.163624	-4.647632	1.670026
H	4.449673	0.304230	-0.091616
H	4.468217	2.032749	-0.457563
H	4.123404	0.855517	-1.725506
H	1.004094	4.458745	0.714917
H	-1.471462	3.213310	1.638584
H	-1.051649	4.912601	1.638033
H	-1.654219	-2.805362	-1.950597
H	-2.935104	-1.648461	-2.368660
H	-3.360565	-3.237031	-1.759411
H	-2.537877	-2.571702	1.715871
H	-3.144155	-3.761316	0.578212
H	-1.413317	-3.394964	0.615127
H	-1.950468	3.310503	-0.815134
H	-1.515185	5.026767	-0.832752
H	-2.923180	4.476387	0.075204

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	1.439167
S1	O2	1.650687
S1	N7	1.621889
S1	O3	1.439581
O2	C14	1.361808
N5	C13	1.327060
N5	C16	1.335134
N6	C14	1.305790
N6	C16	1.334039
N7	C19	1.458148
N7	C20	1.458029
N8	C18	1.445781
N8	H34	1.006279
N8	C16	1.341953
C9	C11	1.499957
C9	H22	1.092254
C9	C10	1.530244
C9	H23	1.093267
C10	C12	1.522598
C10	H24	1.094416
C10	H25	1.095069
C11	C14	1.389174
C11	C13	1.399468
C12	H27	1.094480
C12	H26	1.094691
C12	C15	1.520730
C13	C17	1.496059
C15	H28	1.091110
C15	H29	1.091926
C15	H30	1.092054
C17	H32	1.087769
C17	H33	1.091750
C17	H31	1.091096
C18	H36	1.089802
C18	H35	1.090697
C18	C21	1.520037
C19	H37	1.092700
C19	H38	1.085958
C19	H39	1.088475
C20	H42	1.092747
C20	H40	1.085890
C20	H41	1.088536
C21	H43	1.089842
C21	H44	1.090960
C21	H45	1.091278

Solvation input


CPCM Dielectric	-0.02619460Eh
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	-1352.86167082	Eh
Nuclear Repulsion	2057.95455571	Eh
Electronic Energy	-3410.81622653	Eh
One Electron Energy	-5940.98700730	Eh
Two Electron Energy	2530.17078077	Eh
Potential Energy	-2700.58601415	Eh
Kinetic Energy	1347.72434333	Eh
Virial Ratio	2.00381185
Dispersion correction	-0.021928407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.10255	-13.26726	0.83528
y	-16.45821	14.66819	-1.79002
z	-1.14817	0.54118	-0.60698
μ [Debye]			5.25255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.86167082	Eh
Final Single Point Energy	-1352.88359923
CPCM Dielectric	-0.0261946	Eh
Nuclear Repulsion	2057.95455571	Eh
Dispersion correction	-0.021928407	Eh

Report data

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