bupirimate_CONF128_gas

Title:	bupirimate_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380833
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_CONF128_gas
S	-1.871953	-1.179205	-0.939805
O	-0.224479	-1.060163	-0.790734
O	-1.979165	-2.540327	-1.379334
O	-2.372737	-0.079882	-1.712447
N	1.917220	2.294276	-0.140637
N	-0.163485	1.174169	-0.265092
N	-2.449351	-1.087314	0.581344
N	-0.028223	3.440014	0.138625
C	2.568041	-1.335475	-0.953924
C	3.029038	-2.110223	0.285879
C	1.866619	-0.042626	-0.649102
C	1.904203	-2.557290	1.210084
C	2.542567	1.157594	-0.407567
C	0.480613	0.073901	-0.562974
C	2.414982	-3.374311	2.388386
C	0.586417	2.262504	-0.092568
C	4.038298	1.229484	-0.465827
C	-1.451194	3.661895	0.151082
C	-2.832698	0.184346	1.163314
C	-2.038669	-2.109563	1.526696
C	-2.020386	3.814775	1.554488
H	3.440919	-1.132379	-1.579110
H	1.921354	-1.977596	-1.553931
H	3.740126	-1.504691	0.857124
H	3.587817	-2.989829	-0.049197
H	1.369110	-1.680413	1.586344
H	1.174974	-3.141574	0.642408
H	2.925919	-4.278391	2.053352
H	3.123286	-2.802869	2.990784
H	1.601156	-3.683320	3.045133
H	4.407825	0.947560	-1.453415
H	4.503172	0.552974	0.252087
H	4.368286	2.242466	-0.251960
H	0.592358	4.219511	0.271405
H	-1.667268	4.559103	-0.434242
H	-1.925954	2.831712	-0.369369
H	-2.021842	0.634382	1.738119
H	-3.681141	0.006486	1.824852
H	-3.142510	0.881767	0.393343
H	-1.896774	-3.064311	1.029207
H	-1.117276	-1.839498	2.050435
H	-2.832453	-2.232602	2.263009
H	-1.824436	2.926774	2.154680
H	-3.099335	3.970200	1.518775
H	-1.580738	4.668107	2.072180

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	1.434341
S1	O2	1.658482
S1	O4	1.433970
S1	N7	1.629640
O2	C14	1.354670
N5	C16	1.332050
N5	C13	1.324521
N6	C14	1.309269
N6	C16	1.332888
N7	C20	1.451669
N7	C19	1.450091
N8	C18	1.440220
N8	H34	1.005170
N8	C16	1.348244
C9	H22	1.092713
C9	C11	1.502121
C9	C10	1.532927
C9	H23	1.091115
C10	C12	1.522917
C10	H24	1.094822
C10	H25	1.094631
C11	C14	1.393560
C11	C13	1.398490
C12	C15	1.522108
C12	H26	1.093988
C12	H27	1.093352
C13	C17	1.498591
C15	H29	1.091386
C15	H28	1.091176
C15	H30	1.090466
C17	H33	1.086630
C17	H31	1.091495
C17	H32	1.090493
C18	H35	1.092829
C18	H36	1.088793
C18	C21	1.522137
C19	H37	1.091064
C19	H38	1.090469
C19	H39	1.084083
C20	H40	1.085897
C20	H42	1.089674
C20	H41	1.093711
C21	H43	1.089575
C21	H44	1.090671
C21	H45	1.090629

Total SCF energy

	Value	Units
Total Energy	-1352.83315932	Eh
Nuclear Repulsion	2100.55646397	Eh
Electronic Energy	-3453.38962330	Eh
One Electron Energy	-6024.83000280	Eh
Two Electron Energy	2571.44037950	Eh
Potential Energy	-2700.57619418	Eh
Kinetic Energy	1347.74303486	Eh
Virial Ratio	2.00377678
Dispersion correction	-0.024953860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.07620	-10.66842	0.40778
y	-1.27458	2.00715	0.73257
z	20.06360	-18.46320	1.60040
μ [Debye]			4.59232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83315932	Eh
Final Single Point Energy	-1352.85811318
Nuclear Repulsion	2100.55646397	Eh
Dispersion correction	-0.024953860	Eh

Report data

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