bupirimate_CONF166_water

Title:	bupirimate_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380714
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_CONF166_water
S	-1.977910	-1.145603	-0.822044
O	-0.338885	-0.993298	-0.851715
O	-2.085508	-2.541193	-1.172529
O	-2.582440	-0.149965	-1.669016
N	1.702928	2.314439	0.230761
N	-0.336886	1.224724	-0.264253
N	-2.455550	-0.948681	0.711406
N	-0.279137	3.436153	0.385261
C	2.441396	-1.295481	-0.607043
C	2.486461	-2.150839	0.660424
C	1.722720	0.004602	-0.396709
C	3.239003	-3.459330	0.463151
C	2.361481	1.188163	-0.011447
C	0.343895	0.133088	-0.490482
C	3.297040	-4.297014	1.730902
C	0.372833	2.294847	0.101587
C	3.847350	1.232646	0.145446
C	-1.666899	3.709365	0.083831
C	-2.961839	0.331105	1.193612
C	-1.778739	-1.753612	1.724107
C	-1.831026	4.699692	-1.055266
H	3.461709	-1.099494	-0.943719
H	1.971630	-1.864925	-1.411833
H	1.465336	-2.364182	0.992802
H	2.954783	-1.578413	1.467753
H	2.762767	-4.034499	-0.336446
H	4.255214	-3.243697	0.119575
H	2.296056	-4.554061	2.082528
H	3.838068	-5.230306	1.570397
H	3.800043	-3.760048	2.537291
H	4.200624	0.464473	0.834556
H	4.164933	2.202001	0.521313
H	4.346788	1.058002	-0.809175
H	0.310469	4.229837	0.580331
H	-2.154213	2.770932	-0.164175
H	-2.157656	4.092819	0.980548
H	-3.723548	0.116548	1.941324
H	-3.429799	0.894905	0.394824
H	-2.179351	0.934164	1.651060
H	-2.464358	-1.888314	2.557905
H	-1.523374	-2.740619	1.348934
H	-0.877659	-1.261116	2.095991
H	-2.888615	4.899320	-1.230102
H	-1.402869	4.312805	-1.980571
H	-1.348324	5.651615	-0.828742

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	1.442944
S1	O2	1.646354
S1	O4	1.440178
S1	N7	1.618143
O2	C14	1.365805
N5	C16	1.336496
N5	C13	1.326972
N6	C16	1.335179
N6	C14	1.306259
N7	C19	1.458322
N7	C20	1.459983
N8	H34	1.007781
N8	C18	1.446163
N8	C16	1.344662
C9	H22	1.092154
C9	C11	1.500317
C9	H23	1.092078
C9	C10	1.529752
C10	H24	1.094845
C10	C12	1.522296
C10	H25	1.094887
C11	C13	1.399021
C11	C14	1.387970
C12	H26	1.094064
C12	H27	1.094179
C12	C15	1.520617
C13	C17	1.494791
C15	H30	1.091608
C15	H29	1.090645
C15	H28	1.091642
C17	H32	1.087099
C17	H31	1.090763
C17	H33	1.091439
C18	H35	1.086112
C18	H36	1.091779
C18	C21	1.518297
C19	H38	1.083937
C19	H37	1.088719
C19	H39	1.088681
C20	H42	1.092152
C20	H41	1.086347
C20	H40	1.087859
C21	H44	1.090500
C21	H43	1.090373
C21	H45	1.091087

Solvation input


CPCM Dielectric	-0.03253603Eh
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	-1352.85280418	Eh
Nuclear Repulsion	2070.27894438	Eh
Electronic Energy	-3423.13174856	Eh
One Electron Energy	-5964.83164026	Eh
Two Electron Energy	2541.69989170	Eh
Potential Energy	-2700.57459721	Eh
Kinetic Energy	1347.72179303	Eh
Virial Ratio	2.00380717
Dispersion correction	-0.023314359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.98923	-14.10262	0.88660
y	-1.45700	2.77446	1.31746
z	14.07597	-11.57127	2.50470
μ [Debye]			7.53816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85280418	Eh
Final Single Point Energy	-1352.87611854
CPCM Dielectric	-0.03253603	Eh
Nuclear Repulsion	2070.27894438	Eh
Dispersion correction	-0.023314359	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License