bupirimate_CONF161_gas

Title:	bupirimate_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380826
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_CONF161_gas
S	-1.940156	-1.112742	-0.887793
O	-0.308663	-1.012164	-0.603951
O	-2.046140	-2.502165	-1.227462
O	-2.344503	-0.069088	-1.784318
N	1.852379	2.343731	-0.035432
N	-0.240113	1.258271	-0.248292
N	-2.640453	-0.887890	0.566719
N	-0.078491	3.546664	-0.012195
C	2.458962	-1.344219	-0.580639
C	2.555564	-2.129612	0.728940
C	1.784166	-0.014393	-0.417309
C	3.253671	-3.472817	0.563862
C	2.468677	1.180054	-0.181129
C	0.399042	0.129941	-0.425192
C	3.334416	-4.258497	1.864447
C	0.522018	2.342600	-0.100411
C	3.964644	1.209527	-0.098482
C	-1.490586	3.798714	-0.141711
C	-2.321515	-1.830713	1.623575
C	-3.039246	0.434520	1.009982
C	-2.175701	4.071258	1.189977
H	3.462972	-1.199458	-0.986993
H	1.926201	-1.945813	-1.320264
H	1.549454	-2.288584	1.127935
H	3.085743	-1.530108	1.476853
H	2.724789	-4.064006	-0.189390
H	4.261646	-3.312844	0.168564
H	2.339622	-4.468260	2.260662
H	3.840507	-5.213916	1.725652
H	3.881216	-3.704252	2.629126
H	4.342060	0.482072	0.620958
H	4.300452	2.200394	0.195318
H	4.414554	0.968408	-1.063441
H	0.549588	4.321137	0.114525
H	-1.630464	4.652721	-0.809015
H	-1.941680	2.941377	-0.638638
H	-1.438851	-1.526624	2.193766
H	-2.159842	-2.826161	1.220447
H	-3.171036	-1.881541	2.303846
H	-2.263187	0.920319	1.603374
H	-3.277373	1.068078	0.162936
H	-3.937292	0.324976	1.618775
H	-1.759757	4.952842	1.679120
H	-2.058431	3.228971	1.871257
H	-3.242642	4.246182	1.046047

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	1.434261
S1	O2	1.659051
S1	O4	1.434039
S1	N7	1.629902
O2	C14	1.355435
N5	C13	1.324838
N5	C16	1.331947
N6	C14	1.308794
N6	C16	1.333597
N7	C20	1.450616
N7	C19	1.451751
N8	C18	1.440249
N8	H34	1.005161
N8	C16	1.348393
C9	C11	1.500154
C9	H22	1.092756
C9	H23	1.092151
C9	C10	1.530089
C10	H24	1.093950
C10	C12	1.522762
C10	H25	1.095385
C11	C14	1.392646
C11	C13	1.396796
C12	H26	1.093896
C12	H27	1.094470
C12	C15	1.521622
C13	C17	1.498538
C15	H30	1.091289
C15	H29	1.090054
C15	H28	1.091147
C17	H32	1.086694
C17	H31	1.090517
C17	H33	1.091652
C18	H35	1.092789
C18	H36	1.088783
C18	C21	1.522188
C19	H37	1.093930
C19	H38	1.086079
C19	H39	1.089513
C20	H40	1.091046
C20	H42	1.090466
C20	H41	1.084245
C21	H44	1.089652
C21	H45	1.090723
C21	H43	1.090624

Total SCF energy

	Value	Units
Total Energy	-1352.83476057	Eh
Nuclear Repulsion	2064.31262273	Eh
Electronic Energy	-3417.14738330	Eh
One Electron Energy	-5952.38178097	Eh
Two Electron Energy	2535.23439768	Eh
Potential Energy	-2700.57904049	Eh
Kinetic Energy	1347.74427992	Eh
Virial Ratio	2.00377704
Dispersion correction	-0.023066927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.80317	-12.50386	0.29931
y	-2.87302	3.71091	0.83789
z	18.01420	-16.45663	1.55757
μ [Debye]			4.55945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83476057	Eh
Final Single Point Energy	-1352.8578275
Nuclear Repulsion	2064.31262273	Eh
Dispersion correction	-0.023066927	Eh

Report data

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