bupirimate_CONF53_octanol

Title:	bupirimate_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380740
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_CONF53_octanol
S	-2.089086	-0.479050	0.055335
O	-0.454626	-0.705634	0.008115
O	-2.493800	0.109496	-1.193918
O	-2.407575	0.136956	1.316942
N	2.085284	2.422748	0.157378
N	-0.100798	1.547309	-0.044719
N	-2.561356	-2.030699	0.086622
N	0.276890	3.804190	-0.114571
C	2.266317	-1.355098	0.296930
C	2.468180	-1.983183	-1.084765
C	1.753776	0.052629	0.221188
C	2.963331	-3.425050	-1.037120
C	2.567751	1.190389	0.256794
C	0.406129	0.348671	0.060768
C	1.956269	-4.405230	-0.452136
C	0.765870	2.560059	0.007646
C	4.049303	1.067457	0.424143
C	-1.132871	4.114584	-0.199613
C	-2.327774	-2.788626	1.310243
C	-2.427360	-2.810100	-1.138308
C	-1.867545	4.031530	1.128602
H	1.577468	-1.963063	0.886890
H	3.214030	-1.376412	0.839930
H	3.183373	-1.375187	-1.646813
H	1.528941	-1.940933	-1.645342
H	3.216073	-3.740771	-2.052866
H	3.896380	-3.471636	-0.466512
H	1.729919	-4.194646	0.594245
H	1.013425	-4.379117	-1.003828
H	2.330525	-5.429121	-0.497793
H	4.302915	0.630161	1.391781
H	4.520031	2.046148	0.362465
H	4.489035	0.425899	-0.340953
H	0.931538	4.556603	0.019682
H	-1.209237	5.122764	-0.606248
H	-1.602455	3.446884	-0.922974
H	-2.512067	-2.181861	2.191763
H	-1.314492	-3.194786	1.359876
H	-3.032768	-3.617627	1.328826
H	-2.693829	-2.222820	-2.011838
H	-1.417849	-3.208632	-1.268156
H	-3.122443	-3.645522	-1.078687
H	-2.914867	4.307614	0.995519
H	-1.434685	4.709464	1.865670
H	-1.842074	3.018936	1.530778

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	1.439032
S1	N7	1.622231
S1	O2	1.650766
S1	O4	1.439636
O2	C14	1.362068
N5	C13	1.327165
N5	C16	1.334963
N6	C14	1.305694
N6	C16	1.333986
N7	C19	1.458171
N7	C20	1.458038
N8	C18	1.446030
N8	H34	1.006337
N8	C16	1.342349
C9	C11	1.500043
C9	H23	1.092457
C9	H22	1.091873
C9	C10	1.531117
C10	H24	1.094102
C10	C12	1.525262
C10	H25	1.094624
C11	C14	1.389074
C11	C13	1.399400
C12	H26	1.093297
C12	C15	1.522213
C12	H27	1.094689
C13	C17	1.496033
C15	H30	1.091103
C15	H28	1.091097
C15	H29	1.092703
C17	H31	1.091728
C17	H32	1.087762
C17	H33	1.091024
C18	H35	1.089776
C18	H36	1.090680
C18	C21	1.520131
C19	H37	1.085912
C19	H38	1.092781
C19	H39	1.088395
C20	H41	1.093069
C20	H40	1.085798
C20	H42	1.088405
C21	H43	1.091246
C21	H45	1.089835
C21	H44	1.090977

Solvation input


CPCM Dielectric	-0.02592654Eh
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	-1352.86010970	Eh
Nuclear Repulsion	2073.05011174	Eh
Electronic Energy	-3425.91022144	Eh
One Electron Energy	-5971.16071422	Eh
Two Electron Energy	2545.25049279	Eh
Potential Energy	-2700.58370969	Eh
Kinetic Energy	1347.72359999	Eh
Virial Ratio	2.00381125
Dispersion correction	-0.022849275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.48666	-11.53895	0.94771
y	-16.47941	14.62324	-1.85617
z	-0.33497	0.44109	0.10612
μ [Debye]			5.30425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8601097	Eh
Final Single Point Energy	-1352.88295898
CPCM Dielectric	-0.02592654	Eh
Nuclear Repulsion	2073.05011174	Eh
Dispersion correction	-0.022849275	Eh

Report data

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