bupirimate_CONF17_octanol

Title:	bupirimate_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380764
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_CONF17_octanol
S	-2.078691	-0.502379	0.050928
O	-0.519418	-0.667735	0.566432
O	-2.029714	-0.070891	-1.322304
O	-2.805216	0.238908	1.047259
N	2.050617	2.431910	0.336931
N	-0.152014	1.576631	0.389659
N	-2.540983	-2.055146	0.107406
N	0.235669	3.826831	0.216847
C	2.211196	-1.339846	0.602375
C	2.236963	-2.023575	-0.766296
C	1.707240	0.071778	0.537891
C	2.681387	-3.477745	-0.689917
C	2.530921	1.199871	0.446276
C	0.353764	0.377184	0.492079
C	2.654560	-4.172221	-2.042423
C	0.723991	2.579438	0.312762
C	4.020602	1.064845	0.461003
C	-1.167698	4.131461	0.046015
C	-2.791363	-2.651159	1.414673
C	-1.974467	-2.972798	-0.873502
C	-1.690305	3.871810	-1.357931
H	1.592527	-1.927254	1.285878
H	3.214893	-1.355660	1.032629
H	2.902092	-1.470315	-1.437550
H	1.241765	-1.971552	-1.219361
H	3.690648	-3.528998	-0.269954
H	2.035006	-4.017488	0.009559
H	1.649706	-4.168440	-2.470455
H	3.316360	-3.679564	-2.757610
H	2.972757	-5.212979	-1.965055
H	4.489985	2.033448	0.303885
H	4.370011	0.384179	-0.316745
H	4.372590	0.667798	1.415091
H	0.909615	4.556404	0.053618
H	-1.747948	3.556423	0.768356
H	-1.295939	5.182405	0.304397
H	-3.308449	-1.958602	2.071867
H	-1.872525	-2.990194	1.899000
H	-3.441193	-3.511621	1.266180
H	-2.673006	-3.797726	-1.001573
H	-1.851983	-2.493488	-1.840260
H	-1.014345	-3.381516	-0.549043
H	-2.742749	4.152084	-1.425294
H	-1.612460	2.816509	-1.619318
H	-1.141562	4.454089	-2.099684

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	1.440259
S1	N7	1.621107
S1	O2	1.650581
S1	O4	1.438757
O2	C14	1.363756
N5	C13	1.326864
N5	C16	1.335023
N6	C14	1.305747
N6	C16	1.333762
N7	C19	1.458379
N7	C20	1.457809
N8	C18	1.446175
N8	H34	1.006540
N8	C16	1.342999
C9	H23	1.092143
C9	C11	1.500271
C9	C10	1.530167
C9	H22	1.093150
C10	H25	1.094712
C10	C12	1.522484
C10	H24	1.095023
C11	C14	1.388261
C11	C13	1.399799
C12	H26	1.094351
C12	H27	1.094713
C12	C15	1.520621
C13	C17	1.495860
C15	H28	1.092226
C15	H29	1.091871
C15	H30	1.091060
C17	H33	1.091708
C17	H31	1.087749
C17	H32	1.091002
C18	C21	1.520395
C18	H36	1.089812
C18	H35	1.090475
C19	H38	1.092603
C19	H37	1.085779
C19	H39	1.088450
C20	H41	1.085984
C20	H42	1.092776
C20	H40	1.088515
C21	H44	1.089974
C21	H43	1.091206
C21	H45	1.091039

Solvation input


CPCM Dielectric	-0.02640987Eh
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	-1352.86142354	Eh
Nuclear Repulsion	2069.37656171	Eh
Electronic Energy	-3422.23798526	Eh
One Electron Energy	-5963.82169562	Eh
Two Electron Energy	2541.58371036	Eh
Potential Energy	-2700.58612517	Eh
Kinetic Energy	1347.72470163	Eh
Virial Ratio	2.00381140
Dispersion correction	-0.022670399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.57525	-12.66428	0.91097
y	-16.45493	14.59062	-1.86432
z	-7.69311	7.91216	0.21905
μ [Debye]			5.30348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.86142354	Eh
Final Single Point Energy	-1352.88409394
CPCM Dielectric	-0.02640987	Eh
Nuclear Repulsion	2069.37656171	Eh
Dispersion correction	-0.022670399	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License