bupirimate_CONF47_water

Title:	bupirimate_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380690
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_CONF47_water
S	-1.812210	-1.117186	0.745071
O	-0.400057	-0.962286	-0.080190
O	-1.880433	-0.068886	1.732670
O	-1.773445	-2.500861	1.149390
N	1.901133	2.358857	-0.042488
N	-0.194355	1.303027	-0.343271
N	-3.008480	-0.938038	-0.340125
N	0.049524	3.569911	-0.636995
C	2.301729	-1.335787	0.639049
C	2.705225	-2.118639	-0.611693
C	1.707125	0.002445	0.315938
C	3.279923	-3.490761	-0.288736
C	2.449547	1.191003	0.258711
C	0.375410	0.171483	-0.021061
C	3.638241	-4.282000	-1.537134
C	0.592850	2.378778	-0.319668
C	3.913665	1.185464	0.557582
C	-1.378559	3.803482	-0.686167
C	-3.078484	-1.950808	-1.394741
C	-3.309876	0.411898	-0.813593
C	-2.050802	3.822810	0.676593
H	1.593149	-1.928619	1.222134
H	3.175456	-1.205428	1.280793
H	3.437912	-1.539324	-1.182850
H	1.834576	-2.235011	-1.263739
H	4.166328	-3.375503	0.342064
H	2.554550	-4.054714	0.305420
H	4.041417	-5.264196	-1.287517
H	2.762680	-4.437947	-2.170239
H	4.387800	-3.762065	-2.136660
H	4.100179	0.892788	1.592395
H	4.343624	2.171408	0.400698
H	4.445636	0.473041	-0.074562
H	0.637112	4.370310	-0.468481
H	-1.523750	4.761225	-1.183868
H	-1.841349	3.051131	-1.323766
H	-4.053260	-1.859175	-1.867465
H	-3.004574	-2.953145	-0.985080
H	-2.310884	-1.810447	-2.158333
H	-4.308819	0.382779	-1.242855
H	-3.320485	1.122456	0.006236
H	-2.608255	0.748863	-1.576124
H	-1.633846	4.606903	1.309933
H	-1.936752	2.869593	1.193344
H	-3.118223	4.018126	0.565581

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	O2	1.642932
S1	O4	1.442059
S1	O3	1.441853
S1	N7	1.625056
O2	C14	1.374874
N5	C13	1.324901
N5	C16	1.337471
N6	C14	1.307227
N6	C16	1.333225
N7	C20	1.461964
N7	C19	1.463837
N8	C18	1.447893
N8	H34	1.007122
N8	C16	1.347107
C9	C11	1.499606
C9	H23	1.091892
C9	C10	1.529713
C9	H22	1.092485
C10	H24	1.094832
C10	C12	1.522267
C10	H25	1.093954
C11	C14	1.384055
C11	C13	1.402546
C12	H26	1.094032
C12	H27	1.094180
C12	C15	1.520838
C13	C17	1.494321
C15	H30	1.091605
C15	H28	1.090673
C15	H29	1.091672
C17	H31	1.091460
C17	H32	1.086997
C17	H33	1.090938
C18	H35	1.089063
C18	H36	1.089376
C18	C21	1.519671
C19	H39	1.091780
C19	H38	1.085341
C19	H37	1.087223
C20	H42	1.089620
C20	H40	1.087658
C20	H41	1.084954
C21	H44	1.090258
C21	H45	1.090807
C21	H43	1.090767

Solvation input


CPCM Dielectric	-0.02985500Eh
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	-1352.85398179	Eh
Nuclear Repulsion	2067.10364514	Eh
Electronic Energy	-3419.95762693	Eh
One Electron Energy	-5959.00874433	Eh
Two Electron Energy	2539.05111740	Eh
Potential Energy	-2700.57165392	Eh
Kinetic Energy	1347.71767213	Eh
Virial Ratio	2.00381112
Dispersion correction	-0.023156263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.69788	-10.81871	-0.12083
y	-3.80208	4.93499	1.13291
z	-10.03610	8.09843	-1.93766
μ [Debye]			5.71347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85398179	Eh
Final Single Point Energy	-1352.87713805
CPCM Dielectric	-0.029855	Eh
Nuclear Repulsion	2067.10364514	Eh
Dispersion correction	-0.023156263	Eh

Report data

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