bupirimate_CONF69_gas

Title:	bupirimate_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380790
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_CONF69_gas
S	-2.299621	-0.390550	-0.193117
O	-0.687959	-0.752295	-0.376920
O	-2.641201	0.601434	-1.172690
O	-2.569130	-0.234770	1.206847
N	2.132110	2.051360	0.277860
N	-0.116299	1.327964	0.348388
N	-2.894772	-1.834955	-0.682094
N	0.479656	3.408141	1.093647
C	1.939028	-1.520018	-0.989468
C	1.907120	-2.637067	0.062572
C	1.582736	-0.163739	-0.449176
C	2.994305	-2.535832	1.128195
C	2.492067	0.874961	-0.215579
C	0.269429	0.182018	-0.139713
C	4.382459	-2.901242	0.618583
C	0.841240	2.230364	0.555889
C	3.950259	0.724303	-0.530150
C	-0.886571	3.773966	1.391346
C	-2.783699	-2.162355	-2.094096
C	-2.733762	-2.965703	0.217264
C	-1.698426	4.179967	0.169668
H	2.924449	-1.485249	-1.457905
H	1.248728	-1.781884	-1.795571
H	1.996557	-3.601417	-0.448261
H	0.926685	-2.641142	0.543989
H	2.998871	-1.527980	1.554078
H	2.739903	-3.201505	1.956624
H	4.413274	-3.937929	0.279038
H	4.694305	-2.278592	-0.221498
H	5.135068	-2.789399	1.399331
H	4.408676	-0.064518	0.066969
H	4.467272	1.656998	-0.321811
H	4.108521	0.467572	-1.578629
H	1.209041	4.094706	1.165851
H	-1.372608	2.936434	1.892963
H	-0.847011	4.593601	2.110209
H	-1.799356	-2.563813	-2.352570
H	-2.984724	-1.289722	-2.707842
H	-3.536284	-2.914845	-2.326187
H	-1.740058	-3.418653	0.146099
H	-2.917607	-2.668493	1.245079
H	-3.475410	-3.716818	-0.051446
H	-2.700189	4.489580	0.469575
H	-1.803204	3.344518	-0.520398
H	-1.233287	5.013462	-0.357837

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	1.434155
S1	O2	1.661956
S1	N7	1.636951
S1	O3	1.435365
O2	C14	1.358602
N5	C13	1.325506
N5	C16	1.332549
N6	C14	1.303925
N6	C16	1.332015
N7	C19	1.453712
N7	C20	1.453740
N8	H34	1.004285
N8	C16	1.344279
N8	C18	1.445347
C9	C11	1.502781
C9	H22	1.091649
C9	H23	1.093110
C9	C10	1.534798
C10	H25	1.092260
C10	H24	1.094952
C10	C12	1.525704
C11	C13	1.400124
C11	C14	1.392871
C12	H26	1.094149
C12	H27	1.092765
C12	C15	1.523220
C13	C17	1.499325
C15	H30	1.090182
C15	H29	1.091181
C15	H28	1.091311
C17	H32	1.086567
C17	H33	1.090993
C17	H31	1.090383
C18	H36	1.090931
C18	H35	1.090556
C18	C21	1.521986
C19	H37	1.094033
C19	H38	1.085626
C19	H39	1.089262
C20	H40	1.094384
C20	H41	1.085604
C20	H42	1.089229
C21	H45	1.090564
C21	H44	1.088643
C21	H43	1.090566

Total SCF energy

	Value	Units
Total Energy	-1352.83502893	Eh
Nuclear Repulsion	2078.52878542	Eh
Electronic Energy	-3431.36381435	Eh
One Electron Energy	-5981.25121429	Eh
Two Electron Energy	2549.88739994	Eh
Potential Energy	-2700.57975733	Eh
Kinetic Energy	1347.74472840	Eh
Virial Ratio	2.00377690
Dispersion correction	-0.023386279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.47203	-16.02132	0.45070
y	-12.58848	11.40735	-1.18113
z	-1.09758	0.67110	-0.42648
μ [Debye]			3.39126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83502893	Eh
Final Single Point Energy	-1352.85841521
Nuclear Repulsion	2078.52878542	Eh
Dispersion correction	-0.023386279	Eh

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