bupirimate_CONF23_gas

Title:	bupirimate_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380814
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_CONF23_gas
S	-1.621802	-1.966787	0.295680
O	-0.369790	-1.300890	-0.547412
O	-1.344783	-1.777304	1.695222
O	-1.710189	-3.263052	-0.312624
N	1.116555	2.311757	0.478921
N	-0.567228	0.956749	-0.476605
N	-2.947409	-1.105585	-0.093074
N	-0.782342	3.231190	-0.439145
C	2.169032	-1.294113	0.831479
C	3.243994	-1.641717	-0.207088
C	1.372605	-0.067708	0.489505
C	2.717495	-2.155710	-1.543955
C	1.810864	1.227713	0.794155
C	0.144164	-0.096744	-0.157330
C	2.076156	-3.534246	-1.465788
C	-0.047059	2.137834	-0.139019
C	3.093882	1.461338	1.530498
C	-0.307040	4.584424	-0.274340
C	-3.390345	0.002509	0.735532
C	-3.306341	-1.021415	-1.497385
C	0.653908	5.038589	-1.363886
H	1.506557	-2.146306	0.984137
H	2.656129	-1.137784	1.796648
H	3.908546	-2.396750	0.224451
H	3.867754	-0.760233	-0.383754
H	2.010901	-1.438944	-1.970514
H	3.554968	-2.194943	-2.245667
H	1.187912	-3.547584	-0.836050
H	1.766914	-3.877384	-2.453122
H	2.778324	-4.269832	-1.068688
H	3.028110	1.076219	2.550163
H	3.304114	2.526215	1.581642
H	3.935578	0.958043	1.055507
H	-1.577525	3.065965	-1.030808
H	-1.183188	5.234221	-0.247401
H	0.173347	4.663294	0.700094
H	-4.479941	0.028185	0.702424
H	-2.997673	0.956825	0.382684
H	-3.090041	-0.143800	1.767876
H	-4.386602	-0.897986	-1.568812
H	-2.815937	-0.175148	-1.983958
H	-3.044198	-1.937413	-2.020032
H	0.966183	6.069388	-1.192822
H	0.190790	4.990238	-2.350066
H	1.546693	4.414877	-1.373619

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	1.434625
S1	O3	1.439222
S1	N7	1.627892
S1	O2	1.649775
O2	C14	1.366119
N5	C13	1.325364
N5	C16	1.328946
N6	C16	1.333980
N6	C14	1.310673
N7	C19	1.452808
N7	C20	1.451897
N8	H34	1.004829
N8	C18	1.443716
N8	C16	1.351349
C9	H23	1.092361
C9	C10	1.534599
C9	H22	1.090142
C9	C11	1.501769
C10	H24	1.094500
C10	C12	1.525976
C10	H25	1.094213
C11	C13	1.401070
C11	C14	1.388635
C12	C15	1.522428
C12	H27	1.093298
C12	H26	1.093152
C13	C17	1.497637
C15	H30	1.091703
C15	H29	1.090047
C15	H28	1.088910
C17	H32	1.086635
C17	H31	1.091952
C17	H33	1.089667
C18	C21	1.522103
C18	H35	1.091145
C18	H36	1.089272
C19	H38	1.090602
C19	H37	1.090401
C19	H39	1.085045
C20	H42	1.086707
C20	H40	1.089633
C20	H41	1.092436
C21	H43	1.090562
C21	H45	1.089117
C21	H44	1.090581

Total SCF energy

	Value	Units
Total Energy	-1352.83500242	Eh
Nuclear Repulsion	2096.91125575	Eh
Electronic Energy	-3449.74625817	Eh
One Electron Energy	-6017.76910683	Eh
Two Electron Energy	2568.02284865	Eh
Potential Energy	-2700.57492038	Eh
Kinetic Energy	1347.73991795	Eh
Virial Ratio	2.00378047
Dispersion correction	-0.024430457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.10216	-13.36103	-0.25888
y	10.20862	-8.37363	1.83499
z	-6.93619	6.46018	-0.47601
μ [Debye]			4.86327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83500242	Eh
Final Single Point Energy	-1352.85943288
Nuclear Repulsion	2096.91125575	Eh
Dispersion correction	-0.024430457	Eh

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