bupirimate_CONF194_water

Title:	bupirimate_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380708
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_CONF194_water
S	-1.899123	-1.180841	-0.803682
O	-0.263404	-1.022306	-0.761632
O	-1.993644	-2.600314	-1.042777
O	-2.467370	-0.258809	-1.752703
N	1.785872	2.394460	-0.114328
N	-0.250277	1.265939	-0.535263
N	-2.451033	-0.865157	0.687322
N	-0.153145	3.565542	-0.401513
C	2.486026	-1.313683	-0.336336
C	2.447897	-1.979604	1.041620
C	1.786229	0.013211	-0.354266
C	3.182213	-3.314943	1.094962
C	2.428400	1.233444	-0.118540
C	0.416879	0.142781	-0.541870
C	2.552104	-4.400715	0.234196
C	0.468508	2.374264	-0.338337
C	3.900571	1.279055	0.135874
C	-1.584819	3.758732	-0.444554
C	-1.846758	-1.621696	1.781573
C	-2.864416	0.483645	1.060397
C	-2.196600	4.034542	0.918518
H	3.527372	-1.184405	-0.640486
H	2.043265	-1.974803	-1.082921
H	1.406777	-2.125917	1.347339
H	2.887065	-1.299096	1.777006
H	4.224963	-3.167894	0.797092
H	3.210150	-3.655165	2.133207
H	2.594204	-4.162672	-0.829454
H	3.063102	-5.354874	0.368821
H	1.502555	-4.551123	0.495675
H	4.459541	0.952757	-0.743017
H	4.185529	0.619484	0.956471
H	4.217074	2.289410	0.382316
H	0.411394	4.361060	-0.149552
H	-1.794105	4.594896	-1.112966
H	-2.036446	2.878894	-0.897131
H	-1.644235	-2.649418	1.495094
H	-2.559099	-1.645123	2.603270
H	-0.925968	-1.155029	2.138166
H	-3.274507	1.020639	0.212302
H	-3.649227	0.386880	1.808422
H	-2.040788	1.052677	1.487394
H	-1.986266	3.229660	1.622847
H	-3.279300	4.135065	0.834285
H	-1.809076	4.960736	1.345237

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	1.442569
S1	O2	1.643922
S1	O4	1.440031
S1	N7	1.620911
O2	C14	1.366934
N5	C13	1.326958
N5	C16	1.336427
N6	C16	1.335596
N6	C14	1.306378
N7	C20	1.459225
N7	C19	1.461124
N8	H34	1.007491
N8	C18	1.445291
N8	C16	1.345209
C9	H23	1.091103
C9	C10	1.530904
C9	C11	1.500228
C9	H22	1.092530
C10	H25	1.093962
C10	C12	1.524859
C10	H24	1.094898
C11	C13	1.398899
C11	C14	1.388201
C12	H26	1.094385
C12	H27	1.092925
C12	C15	1.522122
C13	C17	1.494689
C15	H30	1.092038
C15	H28	1.090774
C15	H29	1.090716
C17	H32	1.090694
C17	H33	1.087072
C17	H31	1.091498
C18	H35	1.090755
C18	H36	1.087616
C18	C21	1.519313
C19	H39	1.092150
C19	H37	1.085955
C19	H38	1.087734
C20	H40	1.084344
C20	H41	1.088500
C20	H42	1.088341
C21	H44	1.090614
C21	H43	1.090025
C21	H45	1.090917

Solvation input


CPCM Dielectric	-0.03339534Eh
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	-1352.85170075	Eh
Nuclear Repulsion	2088.03792454	Eh
Electronic Energy	-3440.88962529	Eh
One Electron Energy	-6000.30918459	Eh
Two Electron Energy	2559.41955930	Eh
Potential Energy	-2700.57121249	Eh
Kinetic Energy	1347.71951174	Eh
Virial Ratio	2.00380805
Dispersion correction	-0.024425970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.23713	-11.42577	0.81135
y	-1.92067	3.39577	1.47510
z	16.85026	-14.12509	2.72517
μ [Debye]			8.14200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85170075	Eh
Final Single Point Energy	-1352.87612672
CPCM Dielectric	-0.03339534	Eh
Nuclear Repulsion	2088.03792454	Eh
Dispersion correction	-0.024425970	Eh

Report data

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