bupirimate_CONF98_octanol

Title:	bupirimate_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380727
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_CONF98_octanol
S	-1.555549	-1.441531	0.395129
O	-0.235145	-1.059923	-0.512977
O	-1.376430	-0.914633	1.723170
O	-1.623322	-2.862281	0.166429
N	1.889609	2.358877	-0.271323
N	-0.137366	1.172319	0.000313
N	-2.845759	-0.760504	-0.309927
N	0.048943	3.401555	0.569930
C	2.549520	-1.269486	-1.059659
C	3.309528	-1.878330	0.127082
C	1.837799	0.007727	-0.712580
C	2.428775	-2.412768	1.252421
C	2.491345	1.248319	-0.666232
C	0.491792	0.087556	-0.379417
C	1.691302	-3.694546	0.893538
C	0.605007	2.278526	0.087725
C	3.925273	1.381595	-1.069335
C	-1.319927	3.552051	0.998423
C	-3.111466	-1.120843	-1.697654
C	-3.283380	0.574679	0.067432
C	-2.238077	4.093816	-0.085157
H	3.262761	-1.075527	-1.864267
H	1.850210	-2.000867	-1.467415
H	3.995873	-1.129854	0.533051
H	3.940978	-2.690336	-0.247486
H	3.059247	-2.603586	2.125175
H	1.717963	-1.644615	1.571840
H	1.065191	-3.581098	0.009356
H	2.396373	-4.504137	0.693334
H	1.042402	-4.019351	1.708067
H	4.581542	0.817091	-0.405080
H	4.230198	2.425226	-1.038065
H	4.094435	1.003078	-2.078641
H	0.637869	4.218181	0.559803
H	-1.677560	2.589630	1.359237
H	-1.327079	4.226584	1.855983
H	-4.173964	-0.975867	-1.884280
H	-2.885163	-2.166291	-1.887863
H	-2.547458	-0.498501	-2.396258
H	-2.800385	1.344830	-0.531706
H	-4.359558	0.621351	-0.094282
H	-3.096589	0.764111	1.119125
H	-1.933761	5.094842	-0.394756
H	-3.264122	4.156776	0.280908
H	-2.235377	3.456431	-0.970050

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	N7	1.620353
S1	O4	1.440634
S1	O3	1.439930
S1	O2	1.647346
O2	C14	1.364912
N5	C13	1.323397
N5	C16	1.336254
N6	C14	1.310246
N6	C16	1.335085
N7	C20	1.454863
N7	C19	1.458160
N8	C18	1.442241
N8	H34	1.006884
N8	C16	1.342730
C9	C10	1.535141
C9	H23	1.090971
C9	C11	1.502759
C9	H22	1.092578
C10	H24	1.093662
C10	H25	1.094707
C10	C12	1.525693
C11	C14	1.388922
C11	C13	1.402975
C12	H27	1.094231
C12	H26	1.093438
C12	C15	1.521716
C13	C17	1.495461
C15	H29	1.092083
C15	H30	1.090884
C15	H28	1.089341
C17	H32	1.087714
C17	H33	1.091141
C17	H31	1.091141
C18	H36	1.091080
C18	H35	1.088275
C18	C21	1.520084
C19	H38	1.086441
C19	H37	1.088462
C19	H39	1.092457
C20	H42	1.084820
C20	H41	1.089261
C20	H40	1.088753
C21	H44	1.091208
C21	H45	1.090551
C21	H43	1.091106

Solvation input


CPCM Dielectric	-0.02572916Eh
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	-1352.85649421	Eh
Nuclear Repulsion	2115.51936545	Eh
Electronic Energy	-3468.37585967	Eh
One Electron Energy	-6055.90419896	Eh
Two Electron Energy	2587.52833929	Eh
Potential Energy	-2700.56806404	Eh
Kinetic Energy	1347.71156983	Eh
Virial Ratio	2.00381753
Dispersion correction	-0.025588753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07871	-5.55596	-0.47725
y	3.52974	-1.42887	2.10088
z	-3.51619	2.11756	-1.39864
μ [Debye]			6.52883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85649421	Eh
Final Single Point Energy	-1352.88208296
CPCM Dielectric	-0.02572916	Eh
Nuclear Repulsion	2115.51936545	Eh
Dispersion correction	-0.025588753	Eh

Report data

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