bupirimate_CONF81_octanol

Title:	bupirimate_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380731
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_CONF81_octanol
S	-1.691497	-1.365660	-0.717420
O	-0.626704	-0.740223	0.365140
O	-1.695092	-2.768129	-0.390898
O	-1.292018	-0.904604	-2.024119
N	1.840574	2.313122	-0.593842
N	-0.294196	1.481262	-0.004620
N	-3.146074	-0.745694	-0.343359
N	0.059316	3.725810	-0.350405
C	2.062906	-1.442821	-0.273731
C	2.481617	-1.888342	1.128249
C	1.533877	-0.039690	-0.308427
C	3.015768	-3.313763	1.155186
C	2.328780	1.084232	-0.588477
C	0.220772	0.277925	-0.013101
C	3.419325	-3.763731	2.550599
C	0.542582	2.473391	-0.311665
C	3.781073	0.936378	-0.910805
C	-1.286418	4.097646	0.020300
C	-3.431721	0.633183	-0.726336
C	-3.714043	-1.128851	0.945633
C	-1.523605	4.152078	1.520911
H	2.915123	-1.530162	-0.951080
H	1.316244	-2.139483	-0.662410
H	1.625375	-1.806707	1.804767
H	3.242683	-1.203895	1.517538
H	2.254590	-3.992704	0.758411
H	3.874733	-3.393501	0.481533
H	3.796983	-4.787438	2.547327
H	4.204151	-3.126618	2.963644
H	2.573053	-3.729869	3.239796
H	3.922100	0.388640	-1.844712
H	4.310513	0.383060	-0.133736
H	4.248248	1.912757	-1.017336
H	0.735728	4.456921	-0.495092
H	-1.475592	5.076380	-0.420236
H	-1.989807	3.407068	-0.446175
H	-3.027840	0.861995	-1.707686
H	-3.040628	1.347417	-0.000242
H	-4.513924	0.738466	-0.779905
H	-3.297839	-0.544221	1.769689
H	-4.786375	-0.948719	0.901303
H	-3.567088	-2.186290	1.144931
H	-1.380803	3.175239	1.983484
H	-2.545520	4.472942	1.729359
H	-0.847602	4.860899	2.001488

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	1.624830
S1	O3	1.439982
S1	O4	1.442088
S1	O2	1.642222
O2	C14	1.377646
N5	C13	1.322325
N5	C16	1.337944
N6	C14	1.308925
N6	C16	1.333714
N7	C20	1.459760
N7	C19	1.459304
N8	C18	1.444536
N8	H34	1.006474
N8	C16	1.342982
C9	C11	1.499951
C9	C10	1.529495
C9	H23	1.092663
C9	H22	1.092110
C10	C12	1.522455
C10	H24	1.094299
C10	H25	1.095096
C11	C14	1.382874
C11	C13	1.404813
C12	C15	1.520693
C12	H27	1.094526
C12	H26	1.094433
C13	C17	1.494962
C15	H29	1.092003
C15	H28	1.091152
C15	H30	1.091932
C17	H33	1.087620
C17	H31	1.091828
C17	H32	1.091010
C18	C21	1.520215
C18	H35	1.089853
C18	H36	1.090529
C19	H37	1.085598
C19	H39	1.088631
C19	H38	1.091007
C20	H42	1.086045
C20	H41	1.088259
C20	H40	1.092743
C21	H43	1.090220
C21	H44	1.091199
C21	H45	1.091037

Solvation input


CPCM Dielectric	-0.02523351Eh
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	-1352.85968094	Eh
Nuclear Repulsion	2063.16793502	Eh
Electronic Energy	-3416.02761596	Eh
One Electron Energy	-5951.19269038	Eh
Two Electron Energy	2535.16507443	Eh
Potential Energy	-2700.57270212	Eh
Kinetic Energy	1347.71302118	Eh
Virial Ratio	2.00381881
Dispersion correction	-0.022704081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.84149	-9.43967	-0.59818
y	1.08845	0.87938	1.96783
z	14.12666	-13.05672	1.06994
μ [Debye]			5.89289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85968094	Eh
Final Single Point Energy	-1352.88238502
CPCM Dielectric	-0.02523351	Eh
Nuclear Repulsion	2063.16793502	Eh
Dispersion correction	-0.022704081	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License