topramezone_CONF9_water

Title:	topramezone_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376009
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
topramezone_CONF9_water
S	3.374868	-1.716382	0.020184
O	3.586654	2.478662	1.454236
O	3.485390	-3.062534	-0.541700
O	4.323569	-0.707491	-0.450639
O	-2.588095	0.232091	-2.311138
O	-5.297727	0.647431	-1.322297
N	2.688123	1.449139	1.388483
N	-5.171450	0.257864	0.955671
N	-4.271410	-0.084476	1.914811
C	1.357094	0.201504	-0.166938
C	1.706301	-1.147160	-0.276719
C	0.037980	0.590292	-0.426457
C	2.348464	1.240251	0.181641
C	-0.884954	-0.390527	-0.798651
C	2.974620	2.178380	-0.800534
C	0.777163	-2.110591	-0.631396
C	-0.524122	-1.723916	-0.895457
C	3.933583	2.918079	0.121851
C	-0.396737	2.023966	-0.334374
C	-2.294601	-0.017626	-1.144996
C	-3.255192	0.007482	-0.090477
C	3.485145	-1.846085	1.784944
C	-4.608058	0.326129	-0.246631
C	-3.132608	-0.233848	1.297201
C	-6.547171	0.501993	1.317093
H	3.474104	1.643605	-1.606905
H	2.219543	2.824066	-1.253833
H	1.050524	-3.153069	-0.707725
H	-1.256478	-2.469298	-1.176853
H	4.975735	2.659569	-0.070615
H	3.824260	4.000745	0.080148
H	-0.487874	2.467078	-1.327375
H	-1.369827	2.109302	0.149185
H	0.293734	2.636640	0.239775
H	2.741248	-2.557220	2.138290
H	4.486316	-2.204875	2.025545
H	3.319624	-0.870893	2.236654
H	-2.243686	-0.509894	1.844120
H	-6.616158	1.360034	1.982183
H	-6.960548	-0.372308	1.814404
H	-7.132985	0.703534	0.425892
H	-4.697459	0.644077	-2.087225

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	C22	1.772953
S1	C11	1.787815
S1	O4	1.462727
S1	O3	1.462892
O2	C18	1.445232
O2	N7	1.368064
O5	C20	1.228163
O6	C23	1.317549
O6	H42	0.972341
N7	C13	1.271011
N8	C23	1.329511
N8	C25	1.443202
N8	N9	1.359124
N9	C24	1.304080
C10	C13	1.477605
C10	C11	1.397459
C10	C12	1.399488
C11	C16	1.384663
C12	C19	1.500959
C12	C14	1.397262
C13	C15	1.495602
C14	C17	1.384737
C14	C20	1.498704
C15	H26	1.088900
C15	H27	1.092031
C15	C18	1.522353
C16	H28	1.080422
C16	C17	1.382964
C17	H29	1.082185
C18	H31	1.088970
C18	H30	1.090849
C19	H34	1.087091
C19	H32	1.091194
C19	H33	1.089961
C20	C21	1.426666
C21	C24	1.413831
C21	C23	1.398630
C22	H36	1.090396
C22	H37	1.087400
C22	H35	1.088094
C24	H38	1.079585
C25	H39	1.087814
C25	H41	1.085374
C25	H40	1.087475

Solvation input


CPCM Dielectric	-0.05398039Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1558.57948036	Eh
Nuclear Repulsion	2416.41170865	Eh
Electronic Energy	-3974.99118900	Eh
One Electron Energy	-6935.48939171	Eh
Two Electron Energy	2960.49820271	Eh
Potential Energy	-3111.49031407	Eh
Kinetic Energy	1552.91083371	Eh
Virial Ratio	2.00365034
Dispersion correction	-0.023433881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.41201	1.57469	-2.83732
y	8.39771	-7.30602	1.09169
z	4.34783	-4.01376	0.33407
μ [Debye]			7.77382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.57948036	Eh
Final Single Point Energy	-1558.60291424
CPCM Dielectric	-0.05398039	Eh
Nuclear Repulsion	2416.41170865	Eh
Dispersion correction	-0.023433881	Eh

Report data

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