bupirimate_CONF52_gas

Title:	bupirimate_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380796
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_CONF52_gas
S	-2.050944	-0.513235	-0.127358
O	-0.418636	-0.781395	-0.338530
O	-2.495510	0.307537	-1.217267
O	-2.277484	-0.182518	1.250984
N	2.094376	2.382831	-0.220952
N	-0.048831	1.427611	0.042195
N	-2.573179	-2.039673	-0.378459
N	0.299701	3.658767	0.405084
C	2.339651	-1.296488	-1.029822
C	3.043671	-2.041143	0.113536
C	1.777603	0.039753	-0.634828
C	2.111293	-2.623098	1.170785
C	2.567326	1.197756	-0.571289
C	0.445619	0.269503	-0.304276
C	1.317710	-3.821681	0.672042
C	0.795045	2.454716	0.071199
C	4.021159	1.159094	-0.936116
C	-1.079662	3.890851	0.769485
C	-2.453242	-2.590375	-1.716442
C	-2.462778	-3.003355	0.702687
C	-1.420023	3.471467	2.192015
H	3.057364	-1.151098	-1.841119
H	1.555095	-1.925018	-1.455026
H	3.753211	-1.364172	0.596080
H	3.644598	-2.851238	-0.312255
H	2.708650	-2.929885	2.032994
H	1.433025	-1.849835	1.539790
H	1.981206	-4.625657	0.348690
H	0.674549	-4.224745	1.455143
H	0.680213	-3.562606	-0.174437
H	4.571858	0.425661	-0.347217
H	4.466343	2.137472	-0.777969
H	4.153278	0.887429	-1.985288
H	0.970327	4.402714	0.476078
H	-1.270893	4.956111	0.631658
H	-1.722802	3.360013	0.066437
H	-1.475092	-3.047100	-1.891283
H	-2.625823	-1.823280	-2.465033
H	-3.219081	-3.355117	-1.840572
H	-3.209092	-3.779417	0.536180
H	-1.478274	-3.473442	0.745997
H	-2.676112	-2.535132	1.657717
H	-0.790209	3.984486	2.919574
H	-1.296307	2.397329	2.316868
H	-2.459351	3.712706	2.417159

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	1.435451
S1	O2	1.667613
S1	N7	1.632726
S1	O3	1.434994
O2	C14	1.361065
N5	C13	1.323186
N5	C16	1.333709
N6	C14	1.306039
N6	C16	1.329629
N7	C19	1.451846
N7	C20	1.452497
N8	C18	1.445439
N8	H34	1.004110
N8	C16	1.344092
C9	C11	1.502484
C9	H22	1.092910
C9	C10	1.535390
C9	H23	1.091502
C10	H24	1.092971
C10	H25	1.094836
C10	C12	1.525049
C11	C14	1.391485
C11	C13	1.403093
C12	H27	1.092771
C12	H26	1.092867
C12	C15	1.521552
C13	C17	1.499408
C15	H29	1.090580
C15	H28	1.091403
C15	H30	1.090894
C17	H32	1.086473
C17	H33	1.091796
C17	H31	1.089952
C18	C21	1.521618
C18	H35	1.091029
C18	H36	1.090731
C19	H37	1.093592
C19	H38	1.085637
C19	H39	1.089380
C20	H41	1.091836
C20	H42	1.084816
C20	H40	1.089487
C21	H44	1.088424
C21	H45	1.090453
C21	H43	1.090503

Total SCF energy

	Value	Units
Total Energy	-1352.83377120	Eh
Nuclear Repulsion	2101.69738381	Eh
Electronic Energy	-3454.53115501	Eh
One Electron Energy	-6027.66528888	Eh
Two Electron Energy	2573.13413386	Eh
Potential Energy	-2700.58106174	Eh
Kinetic Energy	1347.74729053	Eh
Virial Ratio	2.00377406
Dispersion correction	-0.024250561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.29512	-10.76017	0.53495
y	-15.05147	13.88309	-1.16837
z	4.39025	-4.60640	-0.21614
μ [Debye]			3.31213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8337712	Eh
Final Single Point Energy	-1352.85802176
Nuclear Repulsion	2101.69738381	Eh
Dispersion correction	-0.024250561	Eh

Report data

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