bupirimate_CONF11_octanol

Title:	bupirimate_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380776
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_CONF11_octanol
S	-1.478481	-1.386212	0.423253
O	-0.485755	-0.717288	-0.703227
O	-1.110673	-0.837623	1.704280
O	-1.363295	-2.795776	0.151842
N	1.862121	2.467835	0.113217
N	-0.273614	1.495220	-0.187921
N	-2.982406	-0.913599	0.038702
N	-0.033513	3.725790	0.320178
C	2.309069	-1.217653	-0.578147
C	2.459868	-2.006808	0.725042
C	1.691828	0.133854	-0.370981
C	3.045247	-3.401791	0.530063
C	2.434038	1.295548	-0.104439
C	0.324402	0.347675	-0.388172
C	2.184250	-4.312954	-0.334742
C	0.526161	2.530120	0.071755
C	3.927803	1.257989	-0.057801
C	-1.444901	4.009914	0.210563
C	-3.545079	-1.427673	-1.205540
C	-3.393638	0.444490	0.373726
C	-1.915598	4.242849	-1.216372
H	3.289719	-1.108941	-1.048012
H	1.705760	-1.787427	-1.286196
H	1.485476	-2.093326	1.214841
H	3.092360	-1.442812	1.417224
H	4.048048	-3.323440	0.097932
H	3.176410	-3.860972	1.513452
H	2.161373	-3.992130	-1.377190
H	2.560503	-5.336974	-0.325332
H	1.152177	-4.336660	0.021618
H	4.344235	0.991272	-1.031212
H	4.288937	0.516811	0.656538
H	4.324136	2.230222	0.226362
H	0.604984	4.497250	0.422385
H	-2.007587	3.193501	0.663522
H	-1.640702	4.895159	0.815668
H	-3.197296	-0.871733	-2.079342
H	-4.627310	-1.331646	-1.142937
H	-3.316695	-2.481374	-1.335964
H	-3.030808	0.731338	1.355732
H	-3.054987	1.173896	-0.363852
H	-4.481625	0.453693	0.406351
H	-2.984379	4.461865	-1.232325
H	-1.745038	3.365193	-1.840561
H	-1.395895	5.088263	-1.670015

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	1.622662
S1	O3	1.441271
S1	O4	1.440070
S1	O2	1.643752
O2	C14	1.374685
N5	C16	1.338054
N5	C13	1.322392
N6	C14	1.309421
N6	C16	1.333450
N7	C20	1.457998
N7	C19	1.459113
N8	C18	1.443869
N8	C16	1.343345
N8	H34	1.006616
C9	H22	1.092825
C9	C11	1.500158
C9	H23	1.090852
C9	C10	1.530950
C10	C12	1.525340
C10	H24	1.093996
C10	H25	1.094191
C11	C14	1.384149
C11	C13	1.404084
C12	H26	1.094754
C12	H27	1.093209
C12	C15	1.522965
C13	C17	1.494965
C15	H28	1.090940
C15	H29	1.090996
C15	H30	1.092121
C17	H31	1.091825
C17	H32	1.090891
C17	H33	1.087688
C18	H36	1.090022
C18	H35	1.090100
C18	C21	1.520512
C19	H39	1.086027
C19	H38	1.088285
C19	H37	1.092498
C20	H40	1.085478
C20	H42	1.088515
C20	H41	1.091210
C21	H45	1.091150
C21	H44	1.090405
C21	H43	1.091107

Solvation input


CPCM Dielectric	-0.02454821Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85818693	Eh
Nuclear Repulsion	2087.62317719	Eh
Electronic Energy	-3440.48136413	Eh
One Electron Energy	-6000.35151984	Eh
Two Electron Energy	2559.87015571	Eh
Potential Energy	-2700.57244694	Eh
Kinetic Energy	1347.71426001	Eh
Virial Ratio	2.00381678
Dispersion correction	-0.024061017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.92109	-5.73322	-0.81212
y	-0.56457	2.34775	1.78319
z	-5.68145	4.56056	-1.12089
μ [Debye]			5.73776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85818693	Eh
Final Single Point Energy	-1352.88224795
CPCM Dielectric	-0.02454821	Eh
Nuclear Repulsion	2087.62317719	Eh
Dispersion correction	-0.024061017	Eh

Report data

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