bupirimate_CONF9_gas

Title:	bupirimate_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380779
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_CONF9_gas
S	-1.601508	-1.493853	-0.061262
O	-0.359748	-1.026771	0.925290
O	-1.592670	-2.918239	0.116828
O	-1.427436	-0.874714	-1.345889
N	1.969776	2.203327	0.264352
N	-0.160059	1.182224	0.372637
N	-2.953204	-0.909627	0.643927
N	0.082712	3.400268	-0.195004
C	2.446425	-1.447379	1.102196
C	3.089873	-2.186153	-0.079487
C	1.806667	-0.125233	0.786623
C	2.145501	-2.567231	-1.221962
C	2.539196	1.053986	0.586526
C	0.433904	0.051957	0.668533
C	1.933643	-1.476024	-2.264896
C	0.642189	2.220825	0.149703
C	4.031232	1.072616	0.711711
C	-1.299934	3.556579	-0.573738
C	-3.306296	-1.444362	1.949019
C	-3.323925	0.479385	0.435227
C	-1.631519	3.003524	-1.953584
H	1.708931	-2.109756	1.556250
H	3.213279	-1.297211	1.867976
H	3.536826	-3.095733	0.330729
H	3.926124	-1.605347	-0.480518
H	2.558042	-3.443399	-1.728577
H	1.184734	-2.894236	-0.815781
H	1.487280	-0.574689	-1.849886
H	2.882869	-1.191427	-2.723258
H	1.273151	-1.821559	-3.059845
H	4.393491	2.096174	0.667551
H	4.498412	0.509650	-0.097502
H	4.363454	0.620294	1.646764
H	0.740537	4.116819	-0.447547
H	-1.924649	3.079738	0.181672
H	-1.526482	4.622850	-0.531078
H	-2.757800	-0.955717	2.759188
H	-3.127864	-2.514525	1.989709
H	-4.371581	-1.276886	2.102312
H	-2.835739	1.148784	1.146100
H	-3.074078	0.798094	-0.571297
H	-4.404320	0.553138	0.557959
H	-2.688262	3.152464	-2.180899
H	-1.420651	1.936062	-2.011802
H	-1.052708	3.505788	-2.729375

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	1.632695
S1	O4	1.436628
S1	O3	1.435503
S1	O2	1.653305
O2	C14	1.363621
N5	C13	1.322505
N5	C16	1.332643
N6	C14	1.310668
N6	C16	1.331162
N7	C19	1.453919
N7	C20	1.452702
N8	C18	1.442076
N8	H34	1.004966
N8	C16	1.350157
C9	C10	1.534988
C9	H22	1.090324
C9	H23	1.094091
C9	C11	1.502314
C10	H25	1.094293
C10	H24	1.093334
C10	C12	1.530460
C11	C14	1.389180
C11	C13	1.402567
C12	C15	1.524247
C12	H26	1.092941
C12	H27	1.093155
C13	C17	1.497394
C15	H29	1.091843
C15	H30	1.089765
C15	H28	1.088062
C17	H33	1.090546
C17	H31	1.086670
C17	H32	1.090877
C18	H36	1.090907
C18	C21	1.523087
C18	H35	1.090087
C19	H38	1.085699
C19	H39	1.089210
C19	H37	1.093616
C20	H41	1.084938
C20	H42	1.089842
C20	H40	1.091678
C21	H44	1.089647
C21	H43	1.091128
C21	H45	1.090478

Total SCF energy

	Value	Units
Total Energy	-1352.83115397	Eh
Nuclear Repulsion	2137.32643222	Eh
Electronic Energy	-3490.15758619	Eh
One Electron Energy	-6098.76892385	Eh
Two Electron Energy	2608.61133766	Eh
Potential Energy	-2700.56950425	Eh
Kinetic Energy	1347.73835028	Eh
Virial Ratio	2.00377878
Dispersion correction	-0.026774628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.12757	-6.49388	-0.36631
y	4.08088	-2.90253	1.17835
z	-4.67796	5.47281	0.79484
μ [Debye]			3.73088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83115397	Eh
Final Single Point Energy	-1352.8579286
Nuclear Repulsion	2137.32643222	Eh
Dispersion correction	-0.026774628	Eh

Report data

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