bupirimate_CONF10_gas

Title:	bupirimate_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380840
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_CONF10_gas
S	-1.589923	-1.232791	0.922323
O	-0.177593	-1.062159	0.077899
O	-1.684834	-0.169701	1.882410
O	-1.528023	-2.615215	1.303384
N	1.947618	2.359968	-0.149168
N	-0.114319	1.203794	-0.231281
N	-2.771853	-1.071785	-0.192980
N	0.000896	3.482080	-0.541854
C	2.623592	-1.302437	0.460413
C	3.190290	-1.979461	-0.795356
C	1.911976	-0.007892	0.187879
C	2.154377	-2.540713	-1.765469
C	2.578758	1.221264	0.082951
C	0.537427	0.094857	0.019758
C	1.398589	-3.751504	-1.234586
C	0.623533	2.309941	-0.294372
C	4.061923	1.315780	0.271314
C	-1.430199	3.658692	-0.507686
C	-2.829325	-2.076115	-1.243124
C	-3.193024	0.258224	-0.598368
C	-2.024680	3.636358	0.894157
H	1.961448	-1.991200	0.986819
H	3.450414	-1.112676	1.149053
H	3.854147	-2.790484	-0.479447
H	3.824178	-1.264975	-1.328522
H	1.450121	-1.756365	-2.055512
H	2.671097	-2.824510	-2.686300
H	2.085874	-4.560836	-0.980961
H	0.812696	-3.523336	-0.345467
H	0.706435	-4.137538	-1.983915
H	4.599932	0.656439	-0.409785
H	4.344916	1.024497	1.284745
H	4.392469	2.337240	0.103906
H	0.592254	4.291618	-0.471052
H	-1.647589	4.610584	-0.994171
H	-1.892701	2.887184	-1.123620
H	-3.836479	-2.069731	-1.657752
H	-2.639724	-3.066832	-0.841459
H	-2.119915	-1.873296	-2.050627
H	-3.168106	0.943269	0.242606
H	-2.571002	0.663055	-1.399001
H	-4.222801	0.184414	-0.947351
H	-1.830082	2.685329	1.389080
H	-3.105249	3.781826	0.852768
H	-1.607354	4.432067	1.512001

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	1.654341
S1	O4	1.435317
S1	O3	1.435596
S1	N7	1.633029
O2	C14	1.361367
N5	C13	1.322446
N5	C16	1.332962
N6	C14	1.310547
N6	C16	1.331153
N7	C20	1.452807
N7	C19	1.454230
N8	C18	1.442356
N8	H34	1.005022
N8	C16	1.350124
C9	C10	1.535078
C9	H22	1.090840
C9	C11	1.502171
C9	H23	1.092643
C10	H25	1.093879
C10	H24	1.094652
C10	C12	1.526184
C11	C14	1.388599
C11	C13	1.402295
C12	H26	1.093299
C12	H27	1.093376
C12	C15	1.522848
C13	C17	1.498063
C15	H28	1.091652
C15	H30	1.090685
C15	H29	1.088974
C17	H33	1.086585
C17	H32	1.091775
C17	H31	1.089991
C18	H35	1.090882
C18	H36	1.090187
C18	C21	1.522849
C19	H39	1.093828
C19	H38	1.085727
C19	H37	1.089181
C20	H41	1.091702
C20	H42	1.089806
C20	H40	1.084963
C21	H43	1.089621
C21	H44	1.091102
C21	H45	1.090433

Total SCF energy

	Value	Units
Total Energy	-1352.83404447	Eh
Nuclear Repulsion	2115.54136947	Eh
Electronic Energy	-3468.37541394	Eh
One Electron Energy	-6055.01133183	Eh
Two Electron Energy	2586.63591789	Eh
Potential Energy	-2700.57262651	Eh
Kinetic Energy	1347.73858205	Eh
Virial Ratio	2.00378075
Dispersion correction	-0.025596029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.49390	-5.64631	-0.15241
y	-1.60859	2.41960	0.81101
z	-11.42743	10.12832	-1.29911
μ [Debye]			3.91195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83404447	Eh
Final Single Point Energy	-1352.8596405
Nuclear Repulsion	2115.54136947	Eh
Dispersion correction	-0.025596029	Eh

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