bupirimate_CONF160_gas

Title:	bupirimate_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380827
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_CONF160_gas
S	-1.901248	-1.068515	1.024895
O	-0.265835	-0.979219	0.756735
O	-2.317903	0.003732	1.881006
O	-2.008167	-2.445682	1.410875
N	1.840741	2.326295	-0.187319
N	-0.224569	1.266319	0.271375
N	-2.580535	-0.891444	-0.445350
N	-0.084717	3.536861	-0.101891
C	2.486982	-1.334735	0.484664
C	2.455701	-2.186285	-0.786087
C	1.803442	-0.009737	0.318230
C	3.173100	-3.519240	-0.621634
C	2.465585	1.167156	-0.038676
C	0.425020	0.144101	0.446675
C	3.131312	-4.369282	-1.882945
C	0.521794	2.336615	-0.003190
C	3.947553	1.183319	-0.260704
C	-1.474807	3.807006	0.163625
C	-2.241846	-1.862038	-1.469826
C	-3.018456	0.404597	-0.925981
C	-2.276115	4.095988	-1.097771
H	2.026245	-1.893547	1.302091
H	3.525927	-1.176948	0.784674
H	2.906285	-1.625903	-1.612178
H	1.415548	-2.365574	-1.074353
H	4.213815	-3.339084	-0.334758
H	2.722732	-4.071509	0.208267
H	3.600450	-3.855494	-2.723715
H	3.651935	-5.316951	-1.745065
H	2.104029	-4.598082	-2.171126
H	4.255225	2.156411	-0.634003
H	4.256646	0.418983	-0.974516
H	4.484967	0.989121	0.669412
H	0.531468	4.302132	-0.314658
H	-1.887877	2.951194	0.694835
H	-1.542429	4.658303	0.846150
H	-2.059612	-2.839703	-1.033391
H	-1.364940	-1.558976	-2.049360
H	-3.089104	-1.954313	-2.148690
H	-2.259671	0.893279	-1.538923
H	-3.916857	0.252504	-1.525172
H	-3.268918	1.057429	-0.097445
H	-2.238325	3.253705	-1.788284
H	-1.892671	4.971968	-1.622417
H	-3.321407	4.289303	-0.854038

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	1.434225
S1	O2	1.659656
S1	O3	1.433960
S1	N7	1.629235
O2	C14	1.354720
N5	C13	1.325190
N5	C16	1.331777
N6	C14	1.308461
N6	C16	1.333408
N7	C20	1.450001
N7	C19	1.451315
N8	C18	1.440773
N8	H34	1.005283
N8	C16	1.348402
C9	H23	1.092845
C9	C11	1.500182
C9	H22	1.092125
C9	C10	1.530008
C10	H25	1.094148
C10	C12	1.522654
C10	H24	1.095208
C11	C14	1.392915
C11	C13	1.396743
C12	H27	1.093878
C12	H26	1.094460
C12	C15	1.521586
C13	C17	1.498595
C15	H28	1.091312
C15	H29	1.090016
C15	H30	1.091196
C17	H31	1.086702
C17	H32	1.090539
C17	H33	1.091624
C18	H36	1.093215
C18	H35	1.088680
C18	C21	1.522079
C19	H38	1.093924
C19	H37	1.086054
C19	H39	1.089595
C20	H40	1.090992
C20	H41	1.090544
C20	H42	1.084155
C21	H43	1.089806
C21	H45	1.090602
C21	H44	1.090699

Total SCF energy

	Value	Units
Total Energy	-1352.83462814	Eh
Nuclear Repulsion	2067.54796429	Eh
Electronic Energy	-3420.38259243	Eh
One Electron Energy	-5958.81436393	Eh
Two Electron Energy	2538.43177150	Eh
Potential Energy	-2700.58085094	Eh
Kinetic Energy	1347.74622280	Eh
Virial Ratio	2.00377549
Dispersion correction	-0.023261142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.98610	-11.68492	0.30118
y	-3.56148	4.33962	0.77814
z	-18.71004	17.09741	-1.61263
μ [Debye]			4.61515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83462814	Eh
Final Single Point Energy	-1352.85788928
Nuclear Repulsion	2067.54796429	Eh
Dispersion correction	-0.023261142	Eh

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