bupirimate_CONF5_water

Title:	bupirimate_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380687
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_CONF5_water
S	-1.582266	-1.316930	0.168863
O	-0.494614	-0.782363	-0.938922
O	-1.312422	-0.647404	1.418165
O	-1.463618	-2.750369	0.069871
N	1.861803	2.428844	-0.242052
N	-0.272023	1.455105	-0.538344
N	-3.049917	-0.885533	-0.388172
N	-0.037944	3.710391	-0.152605
C	2.294051	-1.290000	-0.745762
C	2.348396	-2.031791	0.591445
C	1.684204	0.074987	-0.628076
C	2.941191	-3.427487	0.461327
C	2.429663	1.243374	-0.405778
C	0.320425	0.297422	-0.673176
C	2.967658	-4.177575	1.783893
C	0.527373	2.494749	-0.303522
C	3.920943	1.191178	-0.332989
C	-1.443881	3.884293	0.150965
C	-3.422565	0.525296	-0.296104
C	-3.464484	-1.509073	-1.645683
C	-1.822992	3.462047	1.560779
H	3.304083	-1.208750	-1.152700
H	1.734415	-1.889920	-1.466462
H	1.341075	-2.106389	1.012325
H	2.931880	-1.448188	1.311068
H	2.361735	-3.998145	-0.270801
H	3.955522	-3.355635	0.057677
H	1.962183	-4.292985	2.193087
H	3.391522	-5.175962	1.669445
H	3.566042	-3.649459	2.528688
H	4.347251	0.870049	-1.284949
H	4.258389	0.479677	0.422086
H	4.328924	2.168690	-0.089036
H	0.586387	4.428327	0.179359
H	-1.672824	4.938962	0.004826
H	-2.036267	3.336337	-0.580591
H	-4.506368	0.575734	-0.371073
H	-2.985150	1.121018	-1.096950
H	-3.135996	0.944968	0.662027
H	-4.534764	-1.348678	-1.750323
H	-2.963993	-1.070313	-2.511155
H	-3.292529	-2.580397	-1.630331
H	-1.596529	2.410208	1.737036
H	-2.891445	3.607443	1.725039
H	-1.288010	4.052709	2.305548

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	1.628002
S1	O3	1.442857
S1	O4	1.441743
S1	O2	1.641931
O2	C14	1.378711
N5	C16	1.337470
N5	C13	1.324617
N6	C14	1.307442
N6	C16	1.332304
N7	C19	1.462115
N7	C20	1.463558
N8	C18	1.448812
N8	C16	1.349127
N8	H34	1.007681
C9	H22	1.091955
C9	C11	1.499651
C9	H23	1.092019
C9	C10	1.530140
C10	H24	1.094258
C10	C12	1.521941
C10	H25	1.094944
C11	C14	1.382536
C11	C13	1.403657
C12	H26	1.094272
C12	H27	1.094058
C12	C15	1.520695
C13	C17	1.493967
C15	H30	1.091645
C15	H29	1.090658
C15	H28	1.091668
C17	H31	1.091371
C17	H32	1.090982
C17	H33	1.086964
C18	C21	1.519734
C18	H35	1.089081
C18	H36	1.089197
C19	H39	1.084556
C19	H37	1.087563
C19	H38	1.089757
C20	H42	1.085145
C20	H40	1.087279
C20	H41	1.091807
C21	H43	1.090283
C21	H44	1.090740
C21	H45	1.090765

Solvation input


CPCM Dielectric	-0.02943967Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85428054	Eh
Nuclear Repulsion	2086.82896558	Eh
Electronic Energy	-3439.68324612	Eh
One Electron Energy	-5998.71253979	Eh
Two Electron Energy	2559.02929367	Eh
Potential Energy	-2700.57052188	Eh
Kinetic Energy	1347.71624134	Eh
Virial Ratio	2.00381240
Dispersion correction	-0.024047169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09331	-7.70622	-0.61291
y	-2.30394	3.92014	1.61620
z	3.83827	-5.00187	-1.16360
μ [Debye]			5.29630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85428054	Eh
Final Single Point Energy	-1352.87832771
CPCM Dielectric	-0.02943967	Eh
Nuclear Repulsion	2086.82896558	Eh
Dispersion correction	-0.024047169	Eh

Report data

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