topramezone_CONF2_gas

Title:	topramezone_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376028
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_CONF2_gas
S	3.253520	-1.735004	0.048484
O	4.272518	2.515818	-0.255920
O	3.980623	-0.958825	1.041461
O	3.063054	-3.162633	0.244751
O	-2.555741	1.274029	-1.665968
O	-5.211216	1.108109	-1.079380
N	3.323343	1.689654	-0.770585
N	-5.433412	-0.297490	0.760602
N	-4.670131	-1.050713	1.590984
C	1.422712	0.366832	-0.146196
C	1.625240	-1.014946	-0.180390
C	0.138165	0.883383	-0.344635
C	2.546305	1.282603	0.143719
C	-0.919957	-0.015765	-0.533814
C	2.864068	1.840659	1.499799
C	0.576727	-1.894464	-0.377305
C	-0.699435	-1.385562	-0.536664
C	4.205292	2.487846	1.179776
C	-0.106753	2.365983	-0.355089
C	-2.313068	0.464166	-0.774635
C	-3.368476	-0.049571	0.048375
C	4.037907	-1.500168	-1.536268
C	-4.700015	0.314998	-0.165464
C	-3.443998	-0.906401	1.175954
C	-6.860292	-0.255503	0.945607
H	2.095716	2.550821	1.819793
H	2.931329	1.059466	2.254178
H	0.749669	-2.961169	-0.392536
H	-1.529176	-2.064303	-0.687214
H	4.300702	3.509622	1.545629
H	5.036637	1.891627	1.561748
H	-0.947289	2.637810	0.283604
H	0.760668	2.928029	-0.020202
H	-0.342954	2.707255	-1.361787
H	5.040607	-1.918417	-1.450981
H	3.477702	-2.038283	-2.297227
H	4.091169	-0.439938	-1.772218
H	-2.635986	-1.403023	1.691134
H	-7.091003	0.067203	1.958554
H	-7.289810	-1.242060	0.781321
H	-7.297939	0.444835	0.240342
H	-4.448914	1.440376	-1.598517

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	C11	1.795038
S1	O3	1.455038
S1	O4	1.453590
S1	C22	1.783774
O2	C18	1.437541
O2	N7	1.359544
O5	C20	1.228512
O6	H42	0.980311
O6	C23	1.313619
N7	C13	1.267056
N8	C25	1.439436
N8	N9	1.356273
N8	C23	1.330643
N9	C24	1.302489
C10	C11	1.396960
C10	C13	1.478225
C10	C12	1.398665
C11	C16	1.382645
C12	C19	1.502730
C12	C14	1.401384
C13	C15	1.500451
C14	C17	1.387437
C14	C20	1.493013
C15	H27	1.088060
C15	C18	1.523203
C15	H26	1.094117
C16	H28	1.080741
C16	C17	1.383100
C17	H29	1.082509
C18	H30	1.089485
C18	H31	1.092023
C19	H32	1.090101
C19	H34	1.088898
C19	H33	1.086492
C20	C21	1.433582
C21	C24	1.418202
C21	C23	1.397009
C22	H37	1.087473
C22	H35	1.089777
C22	H36	1.087408
C24	H38	1.079318
C25	H39	1.087855
C25	H40	1.088472
C25	H41	1.086005

Total SCF energy

	Value	Units
Total Energy	-1558.55165858	Eh
Nuclear Repulsion	2411.45072321	Eh
Electronic Energy	-3970.00238179	Eh
One Electron Energy	-6925.31825175	Eh
Two Electron Energy	2955.31586996	Eh
Potential Energy	-3111.56103307	Eh
Kinetic Energy	1553.00937449	Eh
Virial Ratio	2.00356874
Dispersion correction	-0.022992709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.11833	1.51303	-1.60530
y	6.58527	-5.97909	0.60618
z	2.40820	-2.35726	0.05094
μ [Debye]			4.36350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.55165858	Eh
Final Single Point Energy	-1558.57465128
Nuclear Repulsion	2411.45072321	Eh
Dispersion correction	-0.022992709	Eh

Report data

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