bupirimate_CONF174_water

Title:	bupirimate_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380710
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_CONF174_water
S	-1.867773	-1.224516	-1.085226
O	-0.434474	-1.107142	-0.291737
O	-1.910877	-2.636693	-1.374270
O	-1.883794	-0.259968	-2.156683
N	1.907660	2.180022	-0.272476
N	-0.224352	1.168233	-0.113869
N	-3.044761	-0.891145	-0.017108
N	0.031602	3.453377	0.019584
C	2.298072	-1.562086	-0.708012
C	2.390637	-2.403259	0.569126
C	1.714081	-0.193281	-0.502545
C	3.323050	-1.834234	1.629004
C	2.463652	0.991563	-0.460724
C	0.356307	0.013862	-0.315282
C	3.364383	-2.694021	2.883218
C	0.581419	2.232028	-0.114472
C	3.946013	0.973662	-0.654651
C	-1.341459	3.684135	0.410663
C	-3.376282	0.503340	0.263510
C	-3.105292	-1.749900	1.165483
C	-1.601485	3.493890	1.895542
H	3.293274	-1.473588	-1.146982
H	1.701309	-2.105609	-1.444074
H	2.733352	-3.404504	0.291716
H	1.392956	-2.533919	0.997177
H	4.332223	-1.744782	1.215660
H	3.009096	-0.820691	1.896167
H	2.376135	-2.774847	3.339969
H	3.705630	-3.706493	2.659074
H	4.039251	-2.278525	3.632532
H	4.208957	0.573040	-1.634932
H	4.440300	0.346109	0.087251
H	4.353288	1.978605	-0.578420
H	0.683515	4.207774	0.161447
H	-1.587734	4.705216	0.121587
H	-1.989518	3.033688	-0.174990
H	-4.393390	0.517086	0.649839
H	-3.355333	1.103121	-0.640080
H	-2.711089	0.942377	1.006276
H	-2.964616	-2.794724	0.906413
H	-2.371244	-1.460653	1.920103
H	-4.099216	-1.648020	1.594667
H	-1.353173	2.483230	2.221273
H	-2.654984	3.668109	2.118643
H	-1.014627	4.194326	2.491214

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	1.441745
S1	O2	1.642482
S1	N7	1.623981
S1	O3	1.442099
O2	C14	1.372056
N5	C16	1.336632
N5	C13	1.325518
N6	C14	1.307786
N6	C16	1.334514
N7	C19	1.460562
N7	C20	1.462753
N8	C18	1.446198
N8	H34	1.007090
N8	C16	1.346092
C9	H22	1.091308
C9	C10	1.532065
C9	H23	1.092397
C9	C11	1.502295
C10	H24	1.094030
C10	H25	1.093466
C10	C12	1.522013
C11	C14	1.386191
C11	C13	1.402662
C12	H26	1.094205
C12	C15	1.521182
C12	H27	1.094172
C13	C17	1.495099
C15	H30	1.090667
C15	H29	1.091691
C15	H28	1.091691
C17	H33	1.087012
C17	H31	1.091141
C17	H32	1.090211
C18	C21	1.519432
C18	H35	1.089414
C18	H36	1.089060
C19	H39	1.089466
C19	H37	1.088094
C19	H38	1.084735
C20	H41	1.091761
C20	H40	1.085617
C20	H42	1.087411
C21	H43	1.090501
C21	H44	1.090865
C21	H45	1.090797

Solvation input


CPCM Dielectric	-0.03143694Eh
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	-1352.85297424	Eh
Nuclear Repulsion	2083.18815611	Eh
Electronic Energy	-3436.04113036	Eh
One Electron Energy	-5990.98970072	Eh
Two Electron Energy	2554.94857037	Eh
Potential Energy	-2700.56868676	Eh
Kinetic Energy	1347.71571251	Eh
Virial Ratio	2.00381183
Dispersion correction	-0.023752132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17484	-11.22155	-0.04670
y	1.09743	0.27555	1.37298
z	20.79841	-18.37829	2.42013
μ [Debye]			7.07345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85297424	Eh
Final Single Point Energy	-1352.87672638
CPCM Dielectric	-0.03143694	Eh
Nuclear Repulsion	2083.18815611	Eh
Dispersion correction	-0.023752132	Eh

Report data

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