bupirimate_CONF152_octanol

Title:	bupirimate_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380770
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_CONF152_octanol
S	-1.999860	-1.043545	-0.992590
O	-0.356731	-0.929532	-1.082808
O	-2.174380	-2.334370	-1.609404
O	-2.607521	0.124871	-1.571516
N	1.853916	2.128132	0.327905
N	-0.248784	1.149619	-0.125005
N	-2.373272	-1.148879	0.575438
N	-0.072821	3.251086	0.805097
C	2.405499	-1.322408	-1.137066
C	2.316042	-2.507689	-0.169403
C	1.760971	-0.063491	-0.628714
C	3.023012	-2.287074	1.160830
C	2.461447	1.042100	-0.133208
C	0.380182	0.102217	-0.587044
C	2.871521	-3.471067	2.103873
C	0.519350	2.147071	0.320169
C	3.957401	1.067563	-0.110225
C	-1.481730	3.562882	0.740362
C	-1.754147	-2.211318	1.355527
C	-2.830876	0.003902	1.336587
C	-1.760482	4.780497	-0.123918
H	3.455762	-1.128996	-1.363522
H	1.952165	-1.611088	-2.088559
H	2.746323	-3.383914	-0.663953
H	1.266252	-2.754741	0.013892
H	4.086232	-2.098784	0.981458
H	2.629286	-1.389070	1.646544
H	3.394509	-3.301396	3.046300
H	1.821896	-3.657558	2.341907
H	3.274739	-4.386366	1.665575
H	4.364550	0.242660	0.475462
H	4.311322	2.000713	0.322257
H	4.371929	0.979971	-1.116040
H	0.555024	3.980506	1.104206
H	-2.003874	2.696394	0.342622
H	-1.864128	3.729361	1.750930
H	-1.567675	-3.095175	0.751425
H	-2.444103	-2.497396	2.147552
H	-0.819008	-1.883640	1.816225
H	-3.572225	-0.349546	2.052699
H	-2.017791	0.486198	1.878208
H	-3.312665	0.731620	0.692953
H	-1.244925	5.666263	0.251416
H	-2.828648	5.001033	-0.131093
H	-1.443882	4.614472	-1.154288

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	1.441231
S1	O2	1.649549
S1	O4	1.438612
S1	N7	1.615315
O2	C14	1.361370
N5	C16	1.334723
N5	C13	1.327096
N6	C14	1.306189
N6	C16	1.335335
N7	C19	1.456239
N7	C20	1.455216
N8	C18	1.444449
N8	C16	1.343380
N8	H34	1.007824
C9	H22	1.091670
C9	C11	1.502901
C9	C10	1.532731
C9	H23	1.092789
C10	C12	1.522497
C10	H24	1.094300
C10	H25	1.093934
C11	C14	1.391321
C11	C13	1.399473
C12	C15	1.521223
C12	H27	1.094235
C12	H26	1.094561
C13	C17	1.496347
C15	H28	1.091088
C15	H30	1.091999
C15	H29	1.092315
C17	H33	1.091407
C17	H32	1.087690
C17	H31	1.090534
C18	H35	1.087029
C18	H36	1.093248
C18	C21	1.518970
C19	H37	1.086699
C19	H38	1.088661
C19	H39	1.092749
C20	H41	1.089527
C20	H40	1.089651
C20	H42	1.084416
C21	H45	1.090625
C21	H44	1.090718
C21	H43	1.091447

Solvation input


CPCM Dielectric	-0.02658848Eh
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	-1352.85713987	Eh
Nuclear Repulsion	2092.06245588	Eh
Electronic Energy	-3444.91959575	Eh
One Electron Energy	-6008.36865355	Eh
Two Electron Energy	2563.44905780	Eh
Potential Energy	-2700.57098869	Eh
Kinetic Energy	1347.71384882	Eh
Virial Ratio	2.00381631
Dispersion correction	-0.024368734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.17742	-13.31655	0.86087
y	-1.33560	2.03591	0.70031
z	16.51342	-13.99399	2.51943
μ [Debye]			6.99759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85713987	Eh
Final Single Point Energy	-1352.88150861
CPCM Dielectric	-0.02658848	Eh
Nuclear Repulsion	2092.06245588	Eh
Dispersion correction	-0.024368734	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License