bupirimate_CONF168_water

Title:	bupirimate_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380712
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_CONF168_water
S	-1.900555	-1.114007	0.976732
O	-0.353666	-0.991620	0.434143
O	-2.128962	-0.129550	2.003540
O	-1.947838	-2.519917	1.295206
N	1.857735	2.369995	0.130773
N	-0.249899	1.298206	0.233974
N	-2.885397	-0.847418	-0.285285
N	-0.070399	3.594901	0.126757
C	2.416920	-1.344891	0.530334
C	2.575165	-2.068666	-0.807934
C	1.757545	-0.003809	0.401708
C	3.237611	-3.431258	-0.657991
C	2.462098	1.194892	0.244670
C	0.379886	0.159876	0.364343
C	3.402197	-4.154319	-1.985416
C	0.521727	2.385408	0.154827
C	3.956317	1.199791	0.211465
C	-1.483853	3.804143	-0.090975
C	-2.720057	-1.732656	-1.437174
C	-3.242333	0.520800	-0.647513
C	-1.889143	3.768812	-1.554961
H	1.846808	-1.976832	1.215173
H	3.399685	-1.226292	0.991652
H	3.163966	-1.448447	-1.491820
H	1.593398	-2.189496	-1.275792
H	4.215963	-3.308753	-0.183442
H	2.644221	-4.047794	0.023960
H	3.875463	-5.128259	-1.854673
H	2.437645	-4.320442	-2.468808
H	4.020698	-3.578878	-2.676759
H	4.341702	0.508556	-0.538876
H	4.370192	0.889267	1.172717
H	4.332868	2.194820	-0.012351
H	0.543425	4.367609	-0.075655
H	-2.037810	3.060506	0.478627
H	-1.738904	4.773366	0.337014
H	-2.586531	-2.765223	-1.130162
H	-1.883202	-1.431046	-2.070291
H	-3.632814	-1.679700	-2.025964
H	-4.207387	0.479856	-1.148719
H	-3.348263	1.146080	0.231879
H	-2.513565	0.964927	-1.322613
H	-1.424355	4.584041	-2.111096
H	-2.970604	3.872491	-1.652321
H	-1.597123	2.831785	-2.029685

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	O4	1.442305
S1	O2	1.643851
S1	O3	1.440715
S1	N7	1.622859
O2	C14	1.367082
N5	C16	1.336313
N5	C13	1.326308
N6	C14	1.307448
N6	C16	1.335545
N7	C20	1.459669
N7	C19	1.462133
N8	C18	1.445352
N8	H34	1.007387
N8	C16	1.346950
C9	H23	1.092111
C9	C11	1.499940
C9	H22	1.092420
C9	C10	1.529658
C10	H25	1.094238
C10	C12	1.522490
C10	H24	1.095015
C11	C14	1.387852
C11	C13	1.399264
C12	H27	1.094205
C12	H26	1.094247
C12	C15	1.520514
C13	C17	1.494596
C15	H30	1.091619
C15	H28	1.090703
C15	H29	1.091616
C17	H32	1.091661
C17	H33	1.087183
C17	H31	1.090568
C18	C21	1.519462
C18	H36	1.089779
C18	H35	1.088260
C19	H38	1.091848
C19	H37	1.085486
C19	H39	1.087476
C20	H42	1.088169
C20	H40	1.088216
C20	H41	1.084217
C21	H45	1.090256
C21	H44	1.090773
C21	H43	1.090831

Solvation input


CPCM Dielectric	-0.03198492Eh
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	-1352.85351553	Eh
Nuclear Repulsion	2063.90397097	Eh
Electronic Energy	-3416.75748650	Eh
One Electron Energy	-5952.27366382	Eh
Two Electron Energy	2535.51617732	Eh
Potential Energy	-2700.57242957	Eh
Kinetic Energy	1347.71891404	Eh
Virial Ratio	2.00380985
Dispersion correction	-0.023022857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.11418	-11.92207	0.19211
y	-2.91860	4.20868	1.29008
z	-19.14664	16.55650	-2.59014
μ [Debye]			7.37122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85351553	Eh
Final Single Point Energy	-1352.87653839
CPCM Dielectric	-0.03198492	Eh
Nuclear Repulsion	2063.90397097	Eh
Dispersion correction	-0.023022857	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License