bupirimate_CONF41_gas

Title:	bupirimate_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380802
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_CONF41_gas
S	-2.204828	-0.403917	-0.024599
O	-0.577167	-0.678681	-0.211078
O	-2.632152	0.446550	-1.099137
O	-2.456734	-0.108520	1.356070
N	2.070622	2.353212	0.060118
N	-0.129059	1.506453	0.254702
N	-2.710572	-1.930787	-0.332169
N	0.345973	3.690281	0.748486
C	2.098494	-1.313456	-0.856567
C	2.439164	-2.205123	0.339385
C	1.637542	0.055611	-0.453942
C	2.932745	-3.585810	-0.071701
C	2.489786	1.157619	-0.325236
C	0.316805	0.341101	-0.126632
C	3.292837	-4.462336	1.119000
C	0.772604	2.483193	0.338073
C	3.951738	1.036692	-0.633563
C	-1.036428	4.006767	1.026454
C	-2.602443	-2.407794	-1.700984
C	-2.455366	-2.938264	0.684381
C	-1.877801	4.245772	-0.219048
H	2.975650	-1.231838	-1.503364
H	1.333769	-1.804241	-1.463853
H	1.556936	-2.304430	0.978840
H	3.199152	-1.712218	0.954590
H	2.164994	-4.080932	-0.674564
H	3.804403	-3.480180	-0.724934
H	2.433257	-4.614615	1.773652
H	3.644662	-5.444607	0.803305
H	4.082399	-4.007206	1.718871
H	4.413424	0.217960	-0.080296
H	4.461646	1.961811	-0.378929
H	4.113023	0.837417	-1.694772
H	1.033420	4.422245	0.731304
H	-1.470464	3.196050	1.612338
H	-1.038822	4.893695	1.661814
H	-2.882915	-1.628246	-2.402630
H	-3.299162	-3.235598	-1.825971
H	-1.595528	-2.761634	-1.941871
H	-3.146290	-3.764150	0.520079
H	-1.433315	-3.326929	0.641400
H	-2.643382	-2.539154	1.676285
H	-2.892513	4.531044	0.060874
H	-1.943199	3.341437	-0.821878
H	-1.461566	5.045606	-0.832508

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	1.434212
S1	O2	1.661189
S1	N7	1.637592
S1	O3	1.435455
O2	C14	1.358776
N5	C13	1.324250
N5	C16	1.333793
N6	C14	1.304705
N6	C16	1.331904
N7	C19	1.453576
N7	C20	1.453793
N8	H34	1.004316
N8	C16	1.344438
N8	C18	1.445151
C9	C11	1.499643
C9	H22	1.092891
C9	C10	1.530172
C9	H23	1.092918
C10	C12	1.522797
C10	H25	1.094995
C10	H24	1.094116
C11	C13	1.399038
C11	C14	1.390317
C12	H27	1.094376
C12	H26	1.094546
C12	C15	1.521753
C13	C17	1.498997
C15	H29	1.090092
C15	H30	1.091053
C15	H28	1.091163
C17	H32	1.086596
C17	H33	1.091736
C17	H31	1.090679
C18	H36	1.091022
C18	H35	1.090371
C18	C21	1.521942
C19	H39	1.094124
C19	H37	1.085664
C19	H38	1.089173
C20	H41	1.094302
C20	H42	1.085593
C20	H40	1.089247
C21	H43	1.090586
C21	H45	1.090559
C21	H44	1.088808

Total SCF energy

	Value	Units
Total Energy	-1352.83745892	Eh
Nuclear Repulsion	2056.04732279	Eh
Electronic Energy	-3408.88478170	Eh
One Electron Energy	-5936.25941411	Eh
Two Electron Energy	2527.37463241	Eh
Potential Energy	-2700.58599975	Eh
Kinetic Energy	1347.74854083	Eh
Virial Ratio	2.00377587
Dispersion correction	-0.021901877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.01074	-14.44376	0.56698
y	-16.34192	15.14889	-1.19303
z	-1.01709	0.65167	-0.36542
μ [Debye]			3.48357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83745892	Eh
Final Single Point Energy	-1352.85936079
Nuclear Repulsion	2056.04732279	Eh
Dispersion correction	-0.021901877	Eh

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