bupirimate_CONF152_water

Title:	bupirimate_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380717
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_CONF152_water
S	-1.978310	-1.039623	-0.898987
O	-0.395334	-0.742696	-1.241946
O	-2.105211	-2.349039	-1.492158
O	-2.796645	0.042028	-1.383481
N	1.796314	2.150967	0.513804
N	-0.292768	1.270741	-0.153770
N	-2.109858	-1.162066	0.707830
N	-0.144389	3.249627	1.018286
C	2.373635	-1.187093	-1.181846
C	2.194787	-2.444413	-0.324025
C	1.718305	0.044718	-0.621414
C	2.728575	-2.318398	1.095952
C	2.410832	1.095748	-0.006810
C	0.343381	0.237795	-0.639739
C	2.464675	-3.564321	1.927739
C	0.464261	2.198569	0.434884
C	3.902101	1.078369	0.099936
C	-1.520067	3.625196	0.773973
C	-1.228253	-2.102777	1.389681
C	-2.573117	-0.049900	1.529055
C	-1.704204	4.467778	-0.476712
H	3.440179	-0.999602	-1.314773
H	1.987776	-1.388967	-2.183689
H	2.704012	-3.271673	-0.826817
H	1.138673	-2.724754	-0.292864
H	3.804434	-2.121772	1.064912
H	2.274892	-1.453855	1.590355
H	2.856938	-3.459960	2.939942
H	1.394445	-3.766726	2.011331
H	2.929310	-4.446872	1.484185
H	4.250782	0.209675	0.659753
H	4.258285	1.973019	0.604265
H	4.370545	1.031113	-0.884147
H	0.476852	3.984568	1.317854
H	-2.122865	2.722876	0.709935
H	-1.870194	4.174995	1.647156
H	-1.047513	-2.988807	0.787776
H	-1.724263	-2.425500	2.302660
H	-0.276982	-1.639454	1.661906
H	-3.189612	-0.465418	2.324519
H	-1.744456	0.496622	1.976265
H	-3.186336	0.635072	0.955151
H	-1.129823	5.393292	-0.418117
H	-2.754323	4.735236	-0.599470
H	-1.389474	3.928602	-1.370761

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	1.443096
S1	O2	1.646694
S1	O4	1.440269
S1	N7	1.616836
O2	C14	1.367375
N5	C16	1.335238
N5	C13	1.327463
N6	C14	1.306839
N6	C16	1.334343
N7	C20	1.458058
N7	C19	1.458453
N8	C18	1.446800
N8	C16	1.347418
N8	H34	1.007879
C9	H22	1.091026
C9	C11	1.503629
C9	C10	1.532546
C9	H23	1.092396
C10	C12	1.522217
C10	H24	1.093832
C10	H25	1.093133
C11	C14	1.388535
C11	C13	1.400713
C12	C15	1.521130
C12	H27	1.094394
C12	H26	1.094120
C13	C17	1.495186
C15	H28	1.090558
C15	H30	1.091569
C15	H29	1.092405
C17	H33	1.090913
C17	H31	1.090689
C17	H32	1.087020
C18	H35	1.087036
C18	H36	1.089640
C18	C21	1.519231
C19	H37	1.086281
C19	H38	1.087983
C19	H39	1.092562
C20	H41	1.088743
C20	H40	1.088799
C20	H42	1.083785
C21	H45	1.090454
C21	H44	1.090575
C21	H43	1.090836

Solvation input


CPCM Dielectric	-0.03255477Eh
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	-1352.85139493	Eh
Nuclear Repulsion	2118.76043460	Eh
Electronic Energy	-3471.61182953	Eh
One Electron Energy	-6061.60531381	Eh
Two Electron Energy	2589.99348428	Eh
Potential Energy	-2700.56888317	Eh
Kinetic Energy	1347.71748824	Eh
Virial Ratio	2.00380933
Dispersion correction	-0.026110752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.76222	-13.31816	1.44407
y	-2.17579	2.99096	0.81518
z	15.20759	-12.64049	2.56710
μ [Debye]			7.76803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85139493	Eh
Final Single Point Energy	-1352.87750568
CPCM Dielectric	-0.03255477	Eh
Nuclear Repulsion	2118.7604346	Eh
Dispersion correction	-0.026110752	Eh

Report data

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