bupirimate_CONF113_gas

Title:	bupirimate_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380837
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_CONF113_gas
S	-1.657330	-1.454556	0.379401
O	-0.470312	-1.037201	-0.692839
O	-1.401812	-0.794977	1.630091
O	-1.666665	-2.883571	0.246078
N	1.793046	2.296302	-0.468909
N	-0.302111	1.211558	-0.293011
N	-3.045878	-0.884189	-0.260291
N	-0.074921	3.470960	0.101281
C	2.319573	-1.386526	-1.088656
C	2.953651	-2.034211	0.148396
C	1.658855	-0.065583	-0.815144
C	1.961114	-2.420790	1.236615
C	2.366696	1.143262	-0.768756
C	0.298975	0.080075	-0.572432
C	2.635104	-3.118244	2.409406
C	0.483353	2.284416	-0.221555
C	3.832973	1.192045	-1.071105
C	-1.410633	3.622265	0.623133
C	-3.459381	-1.422519	-1.545270
C	-3.447438	0.489202	-0.015901
C	-1.572446	3.147511	2.060909
H	3.092784	-1.250362	-1.849231
H	1.599743	-2.083071	-1.520802
H	3.709821	-1.365248	0.573009
H	3.495647	-2.927967	-0.176821
H	1.441942	-1.531500	1.602964
H	1.191680	-3.073353	0.816222
H	3.133429	-4.036651	2.094043
H	3.388947	-2.478756	2.872330
H	1.911715	-3.384245	3.179869
H	4.028687	0.881824	-2.099330
H	4.400715	0.522535	-0.425008
H	4.205842	2.204095	-0.939567
H	0.584892	4.217244	0.234987
H	-1.667666	4.679513	0.544174
H	-2.103290	3.089869	-0.028362
H	-3.233722	-2.482491	-1.612454
H	-2.987358	-0.899791	-2.381912
H	-4.539177	-1.305298	-1.628429
H	-4.535580	0.527588	-0.065978
H	-3.141680	0.809401	0.974415
H	-3.029741	1.177275	-0.752704
H	-1.332712	2.088924	2.155436
H	-2.599831	3.293025	2.398139
H	-0.921104	3.704246	2.735373

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	N7	1.631744
S1	O4	1.435251
S1	O3	1.436857
S1	O2	1.653147
O2	C14	1.361839
N5	C13	1.322302
N5	C16	1.332899
N6	C14	1.311348
N6	C16	1.331572
N7	C20	1.451613
N7	C19	1.453257
N8	C18	1.441995
N8	H34	1.005072
N8	C16	1.350474
C9	C10	1.533574
C9	H23	1.090908
C9	C11	1.502081
C9	H22	1.093101
C10	H24	1.095263
C10	C12	1.522759
C10	H25	1.094681
C11	C14	1.389028
C11	C13	1.401605
C12	C15	1.521888
C12	H26	1.092972
C12	H27	1.092976
C13	C17	1.497920
C15	H29	1.091569
C15	H28	1.091445
C15	H30	1.089799
C17	H33	1.086544
C17	H31	1.091690
C17	H32	1.089961
C18	C21	1.522752
C18	H35	1.090905
C18	H36	1.089800
C19	H37	1.085807
C19	H39	1.089319
C19	H38	1.093627
C20	H41	1.084777
C20	H40	1.089970
C20	H42	1.091235
C21	H43	1.089502
C21	H44	1.091063
C21	H45	1.090460

Total SCF energy

	Value	Units
Total Energy	-1352.83537706	Eh
Nuclear Repulsion	2113.13689462	Eh
Electronic Energy	-3465.97227168	Eh
One Electron Energy	-6050.35275497	Eh
Two Electron Energy	2584.38048329	Eh
Potential Energy	-2700.57454478	Eh
Kinetic Energy	1347.73916772	Eh
Virial Ratio	2.00378130
Dispersion correction	-0.025216631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.33603	-7.76763	-0.43160
y	1.65566	-0.45244	1.20323
z	4.18416	-5.01835	-0.83419
μ [Debye]			3.87981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83537706	Eh
Final Single Point Energy	-1352.86059369
Nuclear Repulsion	2113.13689462	Eh
Dispersion correction	-0.025216631	Eh

Report data

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