bupirimate_CONF47_octanol

Title:	bupirimate_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380743
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_CONF47_octanol
S	-1.840671	-1.078342	0.769045
O	-0.391502	-0.941331	0.000232
O	-1.968125	0.009035	1.703715
O	-1.807428	-2.444863	1.222935
N	1.914818	2.369876	-0.019237
N	-0.193806	1.325534	-0.263992
N	-2.971529	-0.952958	-0.389355
N	0.055691	3.593582	-0.542141
C	2.315702	-1.328715	0.639297
C	2.677372	-2.119294	-0.619536
C	1.722664	0.014387	0.333140
C	3.247740	-3.496030	-0.307724
C	2.466988	1.199964	0.264070
C	0.379782	0.188743	0.034451
C	3.581925	-4.289985	-1.561044
C	0.600768	2.396966	-0.261103
C	3.938441	1.200619	0.531125
C	-1.365380	3.835972	-0.640921
C	-3.030506	-2.029425	-1.374120
C	-3.275815	0.370086	-0.923122
C	-2.081827	3.849771	0.700455
H	1.618433	-1.914131	1.243826
H	3.208400	-1.205580	1.256482
H	3.399450	-1.548574	-1.213048
H	1.788070	-2.229233	-1.247589
H	4.145161	-3.388274	0.309395
H	2.528158	-4.055892	0.297813
H	3.981287	-5.275516	-1.316760
H	2.696835	-4.440676	-2.182658
H	4.327515	-3.776888	-2.171975
H	4.150634	0.920790	1.564920
H	4.355232	2.190017	0.356285
H	4.463326	0.487818	-0.106628
H	0.666244	4.386740	-0.434714
H	-1.487267	4.798513	-1.137357
H	-1.811834	3.089196	-1.298146
H	-4.006105	-1.983207	-1.853898
H	-2.944540	-3.002354	-0.899266
H	-2.261108	-1.933501	-2.143996
H	-4.258550	0.312097	-1.387529
H	-3.324864	1.109195	-0.129834
H	-2.550102	0.692698	-1.671125
H	-1.671844	4.618760	1.357213
H	-1.997285	2.888278	1.207478
H	-3.142885	4.062893	0.561082

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	O2	1.646188
S1	O4	1.440313
S1	O3	1.439528
S1	N7	1.623715
O2	C14	1.368619
N5	C13	1.324330
N5	C16	1.336398
N6	C14	1.307809
N6	C16	1.333913
N7	C20	1.458747
N7	C19	1.460144
N8	C18	1.444975
N8	H34	1.006685
N8	C16	1.344612
C9	C11	1.499783
C9	H23	1.092240
C9	C10	1.529863
C9	H22	1.092864
C10	H24	1.095160
C10	C12	1.522481
C10	H25	1.094256
C11	C14	1.386704
C11	C13	1.401564
C12	H26	1.094446
C12	H27	1.094495
C12	C15	1.520807
C13	C17	1.495491
C15	H30	1.091975
C15	H28	1.091071
C15	H29	1.092015
C17	H31	1.091816
C17	H32	1.087746
C17	H33	1.091017
C18	H35	1.089858
C18	H36	1.090385
C18	C21	1.520781
C19	H38	1.086033
C19	H39	1.092650
C19	H37	1.088171
C20	H42	1.090984
C20	H40	1.088487
C20	H41	1.085354
C21	H44	1.090270
C21	H45	1.091187
C21	H43	1.091220

Solvation input


CPCM Dielectric	-0.02468377Eh
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	-1352.85922118	Eh
Nuclear Repulsion	2064.94337483	Eh
Electronic Energy	-3417.80259601	Eh
One Electron Energy	-5954.63316691	Eh
Two Electron Energy	2536.83057090	Eh
Potential Energy	-2700.57428525	Eh
Kinetic Energy	1347.71506407	Eh
Virial Ratio	2.00381695
Dispersion correction	-0.023008944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.85202	-10.95481	-0.10278
y	-4.31924	5.28939	0.97015
z	-10.70556	8.75957	-1.94599
μ [Debye]			5.53309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85922118	Eh
Final Single Point Energy	-1352.88223012
CPCM Dielectric	-0.02468377	Eh
Nuclear Repulsion	2064.94337483	Eh
Dispersion correction	-0.023008944	Eh

Report data

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