bupirimate_CONF176_gas

Title:	bupirimate_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380820
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_CONF176_gas
S	-1.944781	-1.071669	-1.127318
O	-0.371410	-1.057683	-0.602385
O	-2.040628	-2.409974	-1.633879
O	-2.185424	0.084111	-1.941446
N	1.947395	2.192994	-0.054534
N	-0.190385	1.177739	-0.102858
N	-2.846450	-0.983414	0.231210
N	0.072373	3.435357	0.284364
C	2.360164	-1.474758	-0.893370
C	2.375802	-2.467358	0.274511
C	1.766821	-0.136029	-0.556514
C	3.231711	-2.034140	1.456623
C	2.510555	1.028704	-0.340305
C	0.393117	0.049518	-0.421092
C	3.184155	-3.027461	2.608703
C	0.619502	2.227671	0.038845
C	4.005325	1.036330	-0.449481
C	-1.335680	3.701065	0.420930
C	-2.717162	-2.070486	1.186671
C	-3.159692	0.309124	0.811898
C	-1.835118	3.600056	1.855840
H	3.380625	-1.341000	-1.258653
H	1.805546	-1.920238	-1.722153
H	2.739176	-3.430045	-0.098020
H	1.351884	-2.647242	0.612232
H	4.268558	-1.908483	1.128479
H	2.902330	-1.052877	1.810970
H	3.805497	-2.704296	3.444114
H	2.166054	-3.147253	2.982892
H	3.535549	-4.012804	2.298457
H	4.461865	0.317977	0.231344
H	4.385528	2.027569	-0.217781
H	4.327885	0.771974	-1.458035
H	0.733307	4.179274	0.423082
H	-1.526855	4.702808	0.031227
H	-1.878680	3.009905	-0.222883
H	-3.628203	-2.107263	1.782617
H	-1.867295	-1.929508	1.860916
H	-2.614341	-3.023631	0.676989
H	-3.259935	1.063278	0.038951
H	-4.115288	0.218270	1.328239
H	-2.399832	0.636574	1.522982
H	-1.342742	4.329205	2.499944
H	-1.640462	2.609446	2.265340
H	-2.909307	3.783315	1.906138

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	1.434173
S1	O2	1.658688
S1	O4	1.434064
S1	N7	1.632910
O2	C14	1.357668
N5	C16	1.331624
N5	C13	1.324532
N6	C14	1.309439
N6	C16	1.333549
N7	C20	1.451197
N7	C19	1.453047
N8	C18	1.439397
N8	H34	1.004733
N8	C16	1.348382
C9	H22	1.092091
C9	C10	1.532790
C9	H23	1.092216
C9	C11	1.502572
C10	H24	1.094343
C10	H25	1.093079
C10	C12	1.522382
C11	C14	1.392778
C11	C13	1.398746
C12	H26	1.094769
C12	C15	1.521919
C12	H27	1.094043
C13	C17	1.498771
C15	H29	1.091282
C15	H28	1.090144
C15	H30	1.091160
C17	H32	1.086643
C17	H33	1.091380
C17	H31	1.089946
C18	C21	1.522698
C18	H35	1.091744
C18	H36	1.089517
C19	H39	1.085741
C19	H38	1.093963
C19	H37	1.089266
C20	H42	1.090986
C20	H41	1.089966
C20	H40	1.084548
C21	H44	1.089445
C21	H45	1.090869
C21	H43	1.090396

Total SCF energy

	Value	Units
Total Energy	-1352.83359170	Eh
Nuclear Repulsion	2083.41420637	Eh
Electronic Energy	-3436.24779806	Eh
One Electron Energy	-5990.63820679	Eh
Two Electron Energy	2554.39040872	Eh
Potential Energy	-2700.57902348	Eh
Kinetic Energy	1347.74543178	Eh
Virial Ratio	2.00377531
Dispersion correction	-0.023852521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.91158	-11.75899	0.15259
y	-1.49275	2.16007	0.66732
z	20.76888	-19.13442	1.63445
μ [Debye]			4.50411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8335917	Eh
Final Single Point Energy	-1352.85744422
Nuclear Repulsion	2083.41420637	Eh
Dispersion correction	-0.023852521	Eh

Report data

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