bupirimate_CONF82_water

Title:	bupirimate_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380678
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_CONF82_water
S	-1.759709	-1.354873	0.641595
O	-0.612616	-0.762583	-0.372426
O	-1.508138	-0.791652	1.947043
O	-1.684698	-2.777128	0.418977
N	1.714003	2.395464	0.617496
N	-0.325086	1.487616	-0.167328
N	-3.193833	-0.822735	0.089362
N	-0.027372	3.761737	0.035396
C	1.978133	-1.368670	0.685535
C	2.590406	-1.925594	-0.600534
C	1.442344	0.022354	0.520568
C	3.139835	-3.334299	-0.422402
C	2.196633	1.175925	0.791633
C	0.182313	0.296642	0.025013
C	3.732190	-3.900169	-1.703543
C	0.463781	2.513245	0.154101
C	3.594645	1.066896	1.306742
C	-1.227355	4.078703	-0.709191
C	-3.591120	-1.291537	-1.238325
C	-3.540814	0.576587	0.335441
C	-1.051815	4.013762	-2.218520
H	1.191618	-2.043632	1.030671
H	2.730011	-1.378661	1.477189
H	3.390643	-1.260937	-0.942832
H	1.834909	-1.925048	-1.391901
H	3.901079	-3.330037	0.363436
H	2.340004	-3.991381	-0.067492
H	4.113856	-4.911295	-1.555231
H	2.986034	-3.944602	-2.499221
H	4.560159	-3.286386	-2.063756
H	4.064599	2.045821	1.355311
H	4.205427	0.421648	0.674237
H	3.606183	0.633996	2.308731
H	0.650785	4.499370	0.139679
H	-2.028793	3.410756	-0.391901
H	-1.525956	5.084188	-0.412954
H	-3.075131	-0.755529	-2.037375
H	-4.659644	-1.116666	-1.339749
H	-3.420774	-2.357759	-1.348563
H	-3.048679	1.253166	-0.363474
H	-4.617652	0.666066	0.212335
H	-3.298733	0.870316	1.351601
H	-0.293114	4.721884	-2.557299
H	-1.988906	4.263556	-2.717652
H	-0.756493	3.016183	-2.546052

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	1.626298
S1	O3	1.443849
S1	O4	1.441525
S1	O2	1.641605
O2	C14	1.382688
N5	C16	1.338530
N5	C13	1.323076
N6	C14	1.308766
N6	C16	1.333245
N7	C20	1.462550
N7	C19	1.462999
N8	C18	1.447355
N8	H34	1.007410
N8	C16	1.346868
C9	C11	1.499744
C9	C10	1.529384
C9	H23	1.091850
C9	H22	1.092382
C10	C12	1.522515
C10	H25	1.094092
C10	H24	1.095133
C11	C14	1.381480
C11	C13	1.404690
C12	H26	1.094099
C12	H27	1.094279
C12	C15	1.520663
C13	C17	1.493875
C15	H30	1.091795
C15	H28	1.090890
C15	H29	1.091708
C17	H32	1.090625
C17	H33	1.091567
C17	H31	1.086973
C18	H36	1.089917
C18	C21	1.520890
C18	H35	1.090472
C19	H39	1.085357
C19	H38	1.087479
C19	H37	1.091801
C20	H42	1.085109
C20	H41	1.087539
C20	H40	1.090155
C21	H43	1.091712
C21	H45	1.090714
C21	H44	1.090720

Solvation input


CPCM Dielectric	-0.03036957Eh
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	-1352.85469713	Eh
Nuclear Repulsion	2061.39490690	Eh
Electronic Energy	-3414.24960402	Eh
One Electron Energy	-5947.76310523	Eh
Two Electron Energy	2533.51350121	Eh
Potential Energy	-2700.55432147	Eh
Kinetic Energy	1347.69962434	Eh
Virial Ratio	2.00382509
Dispersion correction	-0.022548655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.10091	-11.54215	-0.44123
y	0.09690	1.79749	1.89439
z	-13.20971	11.75133	-1.45838
μ [Debye]			6.17938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85469713	Eh
Final Single Point Energy	-1352.87724578
CPCM Dielectric	-0.03036957	Eh
Nuclear Repulsion	2061.3949069	Eh
Dispersion correction	-0.022548655	Eh

Report data

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