bupirimate_CONF25_gas

Title:	bupirimate_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380813
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_CONF25_gas
S	-1.535956	-1.516260	-0.006968
O	-0.505236	-0.745087	-1.042341
O	-1.096754	-1.237434	1.333483
O	-1.577812	-2.845483	-0.548245
N	1.925354	2.258398	0.126889
N	-0.237135	1.342741	-0.156956
N	-2.997944	-0.833343	-0.250847
N	0.076231	3.447103	0.725811
C	2.276763	-1.257781	-1.218188
C	2.214388	-2.413893	-0.212667
C	1.693177	0.036074	-0.722774
C	2.842109	-2.112929	1.140776
C	2.464208	1.142347	-0.333344
C	0.327847	0.246064	-0.602178
C	2.720868	-3.284201	2.104511
C	0.596283	2.312213	0.214758
C	3.960243	1.122132	-0.415891
C	-1.332051	3.727534	0.837287
C	-3.616794	-1.028434	-1.551678
C	-3.306624	0.436922	0.383144
C	-1.989622	4.130176	-0.475334
H	3.317947	-1.093332	-1.501749
H	1.766704	-1.565083	-2.133695
H	2.715957	-3.276825	-0.661609
H	1.178852	-2.725852	-0.067054
H	3.898143	-1.853724	1.010048
H	2.360392	-1.235950	1.581360
H	3.210037	-4.177300	1.711831
H	3.174425	-3.056987	3.069480
H	1.673779	-3.532799	2.282746
H	4.298444	0.990674	-1.445036
H	4.378834	0.300642	0.165854
H	4.363184	2.057562	-0.037504
H	0.743963	4.170213	0.925670
H	-1.834112	2.854460	1.255541
H	-1.444742	4.526679	1.571140
H	-3.454365	-2.040216	-1.909886
H	-3.246302	-0.317680	-2.295650
H	-4.690021	-0.881991	-1.437108
H	-2.823734	0.508941	1.352202
H	-2.996213	1.285924	-0.228036
H	-4.385244	0.476773	0.534518
H	-1.534403	5.031884	-0.885379
H	-3.051502	4.330795	-0.326091
H	-1.895429	3.337511	-1.216489

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	1.435816
S1	N7	1.631950
S1	O3	1.437863
S1	O2	1.651995
O2	C14	1.367535
N5	C16	1.333059
N5	C13	1.322024
N6	C14	1.311536
N6	C16	1.331403
N7	C20	1.452860
N7	C19	1.453684
N8	C18	1.440252
N8	H34	1.004339
N8	C16	1.348927
C9	C10	1.533479
C9	H23	1.092130
C9	H22	1.091565
C9	C11	1.503352
C10	H24	1.094428
C10	H25	1.091264
C10	C12	1.521979
C11	C14	1.386638
C11	C13	1.403561
C12	H27	1.093278
C12	H26	1.095210
C12	C15	1.521632
C13	C17	1.498447
C15	H30	1.090855
C15	H29	1.090186
C15	H28	1.091380
C17	H33	1.086539
C17	H31	1.091238
C17	H32	1.090180
C18	H36	1.090813
C18	H35	1.090532
C18	C21	1.522332
C19	H37	1.085541
C19	H39	1.089214
C19	H38	1.093586
C20	H40	1.085100
C20	H42	1.089919
C20	H41	1.091192
C21	H43	1.090155
C21	H45	1.089266
C21	H44	1.090922

Total SCF energy

	Value	Units
Total Energy	-1352.83467143	Eh
Nuclear Repulsion	2107.18233382	Eh
Electronic Energy	-3460.01700524	Eh
One Electron Energy	-6038.44861875	Eh
Two Electron Energy	2578.43161351	Eh
Potential Energy	-2700.57649583	Eh
Kinetic Energy	1347.74182440	Eh
Virial Ratio	2.00377880
Dispersion correction	-0.024877874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.74028	-6.26694	-0.52665
y	3.72033	-2.20427	1.51607
z	1.73215	-2.22111	-0.48897
μ [Debye]			4.26455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83467143	Eh
Final Single Point Energy	-1352.8595493
Nuclear Repulsion	2107.18233382	Eh
Dispersion correction	-0.024877874	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License