bupirimate_CONF14_water

Title:	bupirimate_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380719
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_CONF14_water
S	-1.559792	-1.446969	0.142323
O	-0.219385	-0.914247	0.932791
O	-1.582647	-2.828962	0.555216
O	-1.437997	-1.100564	-1.252252
N	1.884716	2.386378	-0.060314
N	-0.170978	1.243146	0.164152
N	-2.858259	-0.721741	0.788959
N	-0.077011	3.415683	-0.610265
C	2.626427	-1.149111	1.031620
C	3.276739	-1.840989	-0.173797
C	1.882637	0.103101	0.660564
C	2.291399	-2.423762	-1.181856
C	2.534298	1.307803	0.352259
C	0.501726	0.188029	0.549719
C	1.586060	-3.676526	-0.684556
C	0.556058	2.310572	-0.170422
C	4.019963	1.438528	0.450710
C	-1.451893	3.435888	-1.060632
C	-3.294196	0.582562	0.305540
C	-3.066724	-0.914651	2.222594
C	-1.690845	2.698832	-2.367681
H	1.966173	-1.846426	1.547454
H	3.407767	-0.903104	1.754420
H	3.926278	-2.640372	0.195374
H	3.935395	-1.131901	-0.681244
H	1.555817	-1.665562	-1.467388
H	2.832570	-2.665599	-2.099984
H	2.303963	-4.479279	-0.505594
H	1.047922	-3.507800	0.247267
H	0.862010	-4.040263	-1.414519
H	4.433197	0.880327	1.288931
H	4.301331	2.483848	0.555677
H	4.499371	1.061203	-0.454775
H	0.529938	4.131721	-0.975027
H	-2.091552	3.033819	-0.277168
H	-1.728477	4.483296	-1.171371
H	-3.086316	0.702377	-0.751732
H	-2.827999	1.393731	0.861179
H	-4.372548	0.633862	0.444178
H	-2.450170	-0.239590	2.819003
H	-4.112563	-0.704469	2.434374
H	-2.870942	-1.940117	2.520242
H	-2.742831	2.764352	-2.648392
H	-1.431132	1.643463	-2.286844
H	-1.103424	3.133044	-3.177649

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	1.621761
S1	O3	1.442535
S1	O4	1.442106
S1	O2	1.644787
O2	C14	1.371772
N5	C13	1.324952
N5	C16	1.335366
N6	C14	1.309376
N6	C16	1.334136
N7	C20	1.461500
N7	C19	1.457718
N8	C18	1.446907
N8	H34	1.007050
N8	C16	1.347408
C9	C10	1.534481
C9	H22	1.090077
C9	C11	1.502977
C9	H23	1.092452
C10	H25	1.092765
C10	H24	1.094167
C10	C12	1.525353
C11	C14	1.387953
C11	C13	1.403931
C12	C15	1.521259
C12	H27	1.092845
C12	H26	1.094293
C13	C17	1.494651
C15	H28	1.091707
C15	H30	1.090596
C15	H29	1.089199
C17	H32	1.087603
C17	H31	1.088561
C17	H33	1.091838
C18	H35	1.088411
C18	C21	1.519449
C18	H36	1.088956
C19	H37	1.084156
C19	H39	1.088437
C19	H38	1.088150
C20	H42	1.085590
C20	H41	1.087569
C20	H40	1.091581
C21	H45	1.090712
C21	H44	1.089857
C21	H43	1.090764

Solvation input


CPCM Dielectric	-0.02955175Eh
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	-1352.85069997	Eh
Nuclear Repulsion	2127.80129049	Eh
Electronic Energy	-3480.65199046	Eh
One Electron Energy	-6080.59607981	Eh
Two Electron Energy	2599.94408936	Eh
Potential Energy	-2700.56380560	Eh
Kinetic Energy	1347.71310564	Eh
Virial Ratio	2.00381208
Dispersion correction	-0.026207563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.98060	-6.31003	-0.32943
y	1.26119	0.93215	2.19334
z	-3.62880	4.52027	0.89148
μ [Debye]			6.07590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85069997	Eh
Final Single Point Energy	-1352.87690753
CPCM Dielectric	-0.02955175	Eh
Nuclear Repulsion	2127.80129049	Eh
Dispersion correction	-0.026207563	Eh

Report data

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