bupirimate_CONF127_gas

Title:	bupirimate_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380834
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_CONF127_gas
S	-1.872594	-1.604760	0.238172
O	-0.517198	-1.052561	-0.521262
O	-1.564328	-1.720777	1.639637
O	-2.212678	-2.730669	-0.581307
N	1.569529	2.100610	0.894480
N	-0.311269	1.186588	-0.207730
N	-3.006313	-0.449945	0.057662
N	-0.068869	3.459256	0.067618
C	1.906906	-1.668906	0.841430
C	2.487075	-2.292809	-0.431871
C	1.386364	-0.271694	0.655127
C	3.715342	-1.575340	-0.975081
C	2.049652	0.884344	1.096070
C	0.190235	-0.008191	0.005783
C	4.241850	-2.208988	-2.254606
C	0.408545	2.208098	0.249816
C	3.348422	0.807181	1.838627
C	-1.185963	3.782888	-0.785708
C	-3.229215	0.546181	1.090520
C	-3.350960	-0.045742	-1.293444
C	-0.878848	3.694746	-2.274533
H	1.106661	-2.307205	1.219634
H	2.672399	-1.671943	1.619981
H	1.714020	-2.331220	-1.203483
H	2.746189	-3.333592	-0.215580
H	3.477197	-0.524122	-1.163435
H	4.504503	-1.580052	-0.216150
H	4.519794	-3.252049	-2.095222
H	3.487556	-2.188686	-3.042625
H	5.122809	-1.686696	-2.628131
H	3.236866	0.249474	2.769776
H	3.697226	1.808434	2.076315
H	4.114461	0.300002	1.251573
H	0.562636	4.192289	0.339776
H	-2.020109	3.123920	-0.542099
H	-1.506222	4.792815	-0.526076
H	-2.976041	0.151460	2.068839
H	-4.291360	0.792775	1.091968
H	-2.652672	1.454751	0.913108
H	-2.715057	0.772788	-1.638901
H	-3.264420	-0.882313	-1.981582
H	-4.390642	0.280499	-1.299492
H	-0.591955	2.681316	-2.552372
H	-0.066663	4.367191	-2.551975
H	-1.755283	3.969739	-2.862563

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	O2	1.648867
S1	O3	1.439650
S1	N7	1.628343
S1	O4	1.433483
O2	C14	1.367094
N5	C13	1.323049
N5	C16	1.332302
N6	C14	1.313237
N6	C16	1.330775
N7	C19	1.452153
N7	C20	1.451774
N8	C18	1.442499
N8	H34	1.005090
N8	C16	1.351487
C9	C10	1.532040
C9	H23	1.091847
C9	H22	1.091263
C9	C11	1.502622
C10	C12	1.522655
C10	H25	1.094144
C10	H24	1.092920
C11	C14	1.386292
C11	C13	1.403854
C12	H26	1.094189
C12	C15	1.521810
C12	H27	1.094885
C13	C17	1.498048
C15	H30	1.090137
C15	H28	1.091161
C15	H29	1.091030
C17	H32	1.086585
C17	H31	1.091110
C17	H33	1.090265
C18	H35	1.090589
C18	C21	1.522724
C18	H36	1.090838
C19	H38	1.090396
C19	H37	1.084901
C19	H39	1.090585
C20	H41	1.086680
C20	H42	1.089683
C20	H40	1.092568
C21	H44	1.090321
C21	H43	1.089285
C21	H45	1.090660

Total SCF energy

	Value	Units
Total Energy	-1352.83558239	Eh
Nuclear Repulsion	2095.53623784	Eh
Electronic Energy	-3448.37182023	Eh
One Electron Energy	-6014.81454228	Eh
Two Electron Energy	2566.44272206	Eh
Potential Energy	-2700.57878195	Eh
Kinetic Energy	1347.74319957	Eh
Virial Ratio	2.00377845
Dispersion correction	-0.024489383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23970	-14.18988	0.04981
y	8.31210	-6.44782	1.86428
z	-9.72182	9.46566	-0.25616
μ [Debye]			4.78482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83558239	Eh
Final Single Point Energy	-1352.86007177
Nuclear Repulsion	2095.53623784	Eh
Dispersion correction	-0.024489383	Eh

Report data

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