bupirimate_CONF114_gas

Title:	bupirimate_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380836
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_CONF114_gas
S	-1.586569	-1.552394	-0.351430
O	-0.477372	-0.664394	-1.192015
O	-0.971628	-1.969702	0.882266
O	-2.008003	-2.475816	-1.363835
N	1.772455	2.248414	0.460842
N	-0.330681	1.340424	-0.119417
N	-2.817469	-0.552781	0.011056
N	-0.143494	3.409770	0.885696
C	2.332277	-1.102916	-1.200938
C	2.284907	-2.370034	-0.340715
C	1.671291	0.106748	-0.598809
C	2.904768	-2.224538	1.041223
C	2.376419	1.176974	-0.026367
C	0.295155	0.284528	-0.588861
C	2.769261	-3.495067	1.867738
C	0.443465	2.295044	0.390817
C	3.872166	1.178363	0.054460
C	-1.507552	3.793527	0.613482
C	-2.934587	0.022696	1.338690
C	-3.426676	0.191102	-1.075362
C	-1.747796	4.265608	-0.813903
H	3.374817	-0.865227	-1.422445
H	1.870590	-1.322526	-2.165991
H	2.801395	-3.165463	-0.886699
H	1.253193	-2.705564	-0.232672
H	3.963366	-1.960567	0.945664
H	2.424936	-1.398689	1.573728
H	3.222845	-3.383061	2.852780
H	1.719008	-3.751032	2.013226
H	3.251233	-4.342612	1.377347
H	4.244377	0.300285	0.581571
H	4.211126	2.069385	0.575816
H	4.321723	1.169812	-0.940073
H	0.508272	4.130516	1.144651
H	-2.164337	2.954460	0.840220
H	-1.766016	4.582989	1.320446
H	-2.368174	0.947416	1.442161
H	-2.603207	-0.681873	2.094105
H	-3.990822	0.227907	1.512725
H	-3.404007	-0.384976	-1.997142
H	-4.471999	0.371684	-0.826793
H	-2.925023	1.148259	-1.236897
H	-1.130196	5.131285	-1.055230
H	-2.791131	4.551838	-0.952574
H	-1.518084	3.476028	-1.528851

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	N7	1.626572
S1	O3	1.440245
S1	O2	1.650892
S1	O4	1.433624
O2	C14	1.364201
N5	C16	1.331650
N5	C13	1.322924
N6	C14	1.314140
N6	C16	1.330767
N7	C19	1.451724
N7	C20	1.450793
N8	C18	1.442922
N8	C16	1.353529
N8	H34	1.005650
C9	H22	1.091994
C9	C11	1.504244
C9	C10	1.532258
C9	H23	1.092113
C10	C12	1.521561
C10	H24	1.094333
C10	H25	1.090269
C11	C14	1.387608
C11	C13	1.403666
C12	C15	1.521753
C12	H27	1.093539
C12	H26	1.095190
C13	C17	1.497930
C15	H28	1.090225
C15	H30	1.091381
C15	H29	1.090741
C17	H33	1.091453
C17	H32	1.086566
C17	H31	1.089683
C18	H36	1.090803
C18	H35	1.089408
C18	C21	1.522500
C19	H37	1.089329
C19	H39	1.089969
C19	H38	1.084842
C20	H40	1.087225
C20	H41	1.089540
C20	H42	1.092657
C21	H43	1.090443
C21	H45	1.089658
C21	H44	1.090736

Total SCF energy

	Value	Units
Total Energy	-1352.83409920	Eh
Nuclear Repulsion	2111.34624895	Eh
Electronic Energy	-3464.18034815	Eh
One Electron Energy	-6046.52813912	Eh
Two Electron Energy	2582.34779097	Eh
Potential Energy	-2700.57638436	Eh
Kinetic Energy	1347.74228516	Eh
Virial Ratio	2.00377803
Dispersion correction	-0.025318809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.04078	-8.26703	-0.22625
y	5.56634	-3.68704	1.87930
z	5.25819	-5.06227	0.19591
μ [Debye]			4.83699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8340992	Eh
Final Single Point Energy	-1352.859418
Nuclear Repulsion	2111.34624895	Eh
Dispersion correction	-0.025318809	Eh

Report data

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