topramezone_CONF10_gas

Title:	topramezone_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376029
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_CONF10_gas
S	3.400984	-1.629083	0.145735
O	3.379716	2.630037	1.277045
O	3.566302	-3.027418	-0.217293
O	4.304521	-0.623548	-0.393951
O	-2.818189	-0.541683	-2.255711
O	-5.327336	0.124099	-1.291627
N	2.485039	1.606133	1.251773
N	-5.088599	0.535794	0.985376
N	-4.126137	0.574726	1.940407
C	1.297123	0.160208	-0.240585
C	1.715515	-1.168720	-0.261172
C	-0.037649	0.471147	-0.532959
C	2.245152	1.255105	0.057313
C	-0.911228	-0.570711	-0.851890
C	2.964055	2.082714	-0.967337
C	0.848347	-2.192168	-0.607244
C	-0.461737	-1.883412	-0.915320
C	3.921813	2.818774	-0.040780
C	-0.480521	1.907979	-0.541021
C	-2.363108	-0.341967	-1.135002
C	-3.214920	0.039058	-0.047665
C	3.430863	-1.525464	1.927373
C	-4.588555	0.224098	-0.208493
C	-3.012233	0.276997	1.334341
C	-6.451821	0.837905	1.335074
H	3.468473	1.468243	-1.709791
H	2.266723	2.743508	-1.490466
H	1.195851	-3.215058	-0.642441
H	-1.148107	-2.672669	-1.192276
H	4.923059	2.384108	-0.079007
H	3.988451	3.889131	-0.231868
H	-1.561681	2.011695	-0.578902
H	-0.130660	2.438716	0.343393
H	-0.081277	2.426320	-1.414937
H	4.443133	-1.781925	2.238804
H	3.182593	-0.516666	2.248526
H	2.726400	-2.245453	2.337293
H	-2.086012	0.233162	1.887309
H	-6.564906	1.898303	1.556347
H	-6.734296	0.261526	2.212798
H	-7.107596	0.575104	0.509866
H	-4.721018	-0.146869	-2.009431

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	1.784899
S1	C11	1.793966
S1	O4	1.455589
S1	O3	1.454118
O2	C18	1.437412
O2	N7	1.359950
O5	C20	1.225958
O6	H42	0.977900
O6	C23	1.314905
N7	C13	1.267873
N8	N9	1.356441
N8	C25	1.439421
N8	C23	1.331361
N9	C24	1.302590
C10	C12	1.401350
C10	C13	1.478615
C10	C11	1.393386
C11	C16	1.385349
C12	C19	1.503558
C12	C14	1.396540
C13	C15	1.500555
C14	C17	1.388974
C14	C20	1.496807
C15	H26	1.087773
C15	H27	1.093885
C15	C18	1.522364
C16	H28	1.080880
C16	C17	1.380783
C17	H29	1.082005
C18	H30	1.092195
C18	H31	1.089321
C19	H33	1.089161
C19	H34	1.091697
C19	H32	1.086784
C20	C21	1.432852
C21	C23	1.395342
C21	C24	1.416911
C22	H35	1.089703
C22	H36	1.087405
C22	H37	1.087514
C24	H38	1.079621
C25	H40	1.087384
C25	H39	1.089125
C25	H41	1.086312

Total SCF energy

	Value	Units
Total Energy	-1558.54985107	Eh
Nuclear Repulsion	2426.63059430	Eh
Electronic Energy	-3985.18044537	Eh
One Electron Energy	-6955.57538973	Eh
Two Electron Energy	2970.39494436	Eh
Potential Energy	-3111.55452502	Eh
Kinetic Energy	1553.00467395	Eh
Virial Ratio	2.00357061
Dispersion correction	-0.023574700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.75309	2.11702	-1.63607
y	9.12912	-8.36036	0.76876
z	3.68242	-3.54210	0.14032
μ [Debye]			4.60859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.54985107	Eh
Final Single Point Energy	-1558.57342577
Nuclear Repulsion	2426.6305943	Eh
Dispersion correction	-0.023574700	Eh

Report data

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