bupirimate_CONF173_gas

Title:	bupirimate_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380821
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_CONF173_gas
S	-1.954692	-1.114954	-1.080504
O	-0.348963	-1.075958	-0.664971
O	-2.064191	-2.466292	-1.547980
O	-2.267014	0.016138	-1.904774
N	1.930866	2.200943	-0.114411
N	-0.197761	1.169185	-0.196734
N	-2.762608	-1.003757	0.333475
N	0.039593	3.436894	0.146689
C	2.390467	-1.482283	-0.857039
C	2.374315	-2.448248	0.332937
C	1.779307	-0.140085	-0.569612
C	3.190464	-1.982027	1.530607
C	2.508754	1.034123	-0.359285
C	0.400522	0.038902	-0.476302
C	3.115277	-2.950477	2.702186
C	0.600972	2.228017	-0.056449
C	4.006089	1.049524	-0.425301
C	-1.373222	3.703761	0.218071
C	-3.092986	0.295244	0.888957
C	-2.540818	-2.054384	1.312023
C	-1.914205	3.715425	1.641190
H	3.421590	-1.350402	-1.191820
H	1.866129	-1.950188	-1.693180
H	2.754738	-3.416891	-0.005659
H	1.341249	-2.627135	0.642399
H	4.235812	-1.854889	1.231259
H	2.843341	-0.995916	1.853112
H	2.087030	-3.071934	3.047079
H	3.485066	-3.938961	2.425213
H	3.707127	-2.603078	3.549207
H	4.359973	0.758725	-1.415848
H	4.447317	0.354572	0.289219
H	4.372783	2.049747	-0.211111
H	0.692627	4.189183	0.278337
H	-1.559193	4.669732	-0.256104
H	-1.891816	2.959046	-0.384435
H	-4.011950	0.185512	1.464887
H	-3.270661	1.017028	0.099236
H	-2.306794	0.676992	1.541550
H	-3.416028	-2.106080	1.958492
H	-2.428945	-3.018926	0.826074
H	-1.661600	-1.860540	1.933407
H	-1.729150	2.762646	2.136518
H	-2.989852	3.896834	1.645053
H	-1.443729	4.496856	2.238780

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	O3	1.434098
S1	O2	1.659082
S1	O4	1.433993
S1	N7	1.632308
O2	C14	1.356553
N5	C16	1.331432
N5	C13	1.324910
N6	C14	1.309061
N6	C16	1.333709
N7	C19	1.450901
N7	C20	1.452778
N8	C18	1.439569
N8	H34	1.004850
N8	C16	1.348256
C9	H22	1.092101
C9	C10	1.532773
C9	H23	1.092244
C9	C11	1.502540
C10	H24	1.094367
C10	H25	1.093157
C10	C12	1.522457
C11	C14	1.393482
C11	C13	1.398247
C12	H26	1.094772
C12	C15	1.521889
C12	H27	1.094038
C13	C17	1.498869
C15	H28	1.091327
C15	H30	1.090145
C15	H29	1.091127
C17	H33	1.086641
C17	H31	1.091321
C17	H32	1.090036
C18	C21	1.522520
C18	H35	1.092029
C18	H36	1.089290
C19	H39	1.090737
C19	H37	1.090060
C19	H38	1.084527
C20	H41	1.085819
C20	H42	1.093946
C20	H40	1.089306
C21	H43	1.089671
C21	H44	1.090844
C21	H45	1.090457

Total SCF energy

	Value	Units
Total Energy	-1352.83347495	Eh
Nuclear Repulsion	2085.22984488	Eh
Electronic Energy	-3438.06331983	Eh
One Electron Energy	-5994.23353202	Eh
Two Electron Energy	2556.17021219	Eh
Potential Energy	-2700.57895702	Eh
Kinetic Energy	1347.74548207	Eh
Virial Ratio	2.00377519
Dispersion correction	-0.023970263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.15598	-11.92890	0.22709
y	-0.74948	1.46229	0.71281
z	20.99244	-19.36151	1.63093
μ [Debye]			4.56080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83347495	Eh
Final Single Point Energy	-1352.85744521
Nuclear Repulsion	2085.22984488	Eh
Dispersion correction	-0.023970263	Eh

Report data

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