bupirimate_CONF72_octanol

Title:	bupirimate_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380733
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_CONF72_octanol
S	-1.536000	-1.405136	0.297946
O	-0.604165	-0.604326	-0.791001
O	-1.164861	-0.937078	1.610293
O	-1.378291	-2.786480	-0.076785
N	1.872901	2.401612	0.280278
N	-0.291169	1.563840	-0.178007
N	-3.061004	-0.951506	-0.026276
N	0.040072	3.759378	0.422538
C	2.150858	-1.285709	-0.497222
C	2.270035	-2.092919	0.802570
C	1.602449	0.095347	-0.285643
C	2.440663	-3.589996	0.569856
C	2.391407	1.205698	0.058691
C	0.253970	0.390914	-0.381266
C	3.680681	-3.964110	-0.228264
C	0.547017	2.542284	0.164216
C	3.875395	1.082238	0.187496
C	-1.341532	4.131710	0.228103
C	-3.472889	0.385966	0.385195
C	-3.631443	-1.396170	-1.294028
C	-1.681721	4.493792	-1.208979
H	3.126153	-1.221398	-0.984037
H	1.509971	-1.829184	-1.195248
H	1.377841	-1.934641	1.412240
H	3.107113	-1.711945	1.396448
H	2.472741	-4.092278	1.540511
H	1.548369	-3.970664	0.062763
H	3.778069	-5.047522	-0.315853
H	3.654413	-3.563776	-1.243142
H	4.589868	-3.591737	0.249033
H	4.314369	2.038043	0.464615
H	4.327059	0.756820	-0.751546
H	4.150464	0.346086	0.944198
H	0.713378	4.490139	0.584808
H	-1.979163	3.316794	0.570520
H	-1.541374	4.980191	0.882837
H	-3.113779	0.615289	1.383847
H	-4.560710	0.395151	0.415038
H	-3.131838	1.157598	-0.307549
H	-3.394805	-2.438189	-1.487955
H	-4.713684	-1.314387	-1.214851
H	-3.298378	-0.786091	-2.137065
H	-1.074225	5.329342	-1.560375
H	-2.729489	4.787638	-1.288577
H	-1.520406	3.649530	-1.880137

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	1.439933
S1	N7	1.623742
S1	O3	1.441901
S1	O2	1.641773
O2	C14	1.376510
N5	C13	1.322180
N5	C16	1.338367
N6	C14	1.309292
N6	C16	1.333051
N7	C19	1.458694
N7	C20	1.459562
N8	C18	1.444045
N8	H34	1.006819
N8	C16	1.343518
C9	C11	1.500944
C9	H22	1.091936
C9	H23	1.092402
C9	C10	1.534683
C10	C12	1.524634
C10	H24	1.092135
C10	H25	1.094775
C11	C14	1.383799
C11	C13	1.404956
C12	H26	1.093383
C12	H27	1.094642
C12	C15	1.521381
C13	C17	1.494675
C15	H30	1.092289
C15	H29	1.091300
C15	H28	1.091301
C17	H33	1.090954
C17	H31	1.087684
C17	H32	1.091649
C18	H36	1.090199
C18	H35	1.089913
C18	C21	1.520538
C19	H37	1.085751
C19	H38	1.088269
C19	H39	1.091616
C20	H40	1.086006
C20	H41	1.088211
C20	H42	1.092630
C21	H43	1.091180
C21	H45	1.090529
C21	H44	1.091100

Solvation input


CPCM Dielectric	-0.02446901Eh
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	-1352.85757462	Eh
Nuclear Repulsion	2078.15810680	Eh
Electronic Energy	-3431.01568142	Eh
One Electron Energy	-5981.42309653	Eh
Two Electron Energy	2550.40741511	Eh
Potential Energy	-2700.56732460	Eh
Kinetic Energy	1347.70974998	Eh
Virial Ratio	2.00381968
Dispersion correction	-0.023695873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.34273	-8.19175	-0.84903
y	-0.00090	1.76231	1.76141
z	-4.60004	3.65351	-0.94653
μ [Debye]			5.52180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85757462	Eh
Final Single Point Energy	-1352.8812705
CPCM Dielectric	-0.02446901	Eh
Nuclear Repulsion	2078.1581068	Eh
Dispersion correction	-0.023695873	Eh

Report data

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