topramezone_CONF8_gas

Title:	topramezone_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376025
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_CONF8_gas
S	3.404618	-1.632869	0.126666
O	3.438525	2.596602	1.295748
O	3.557760	-3.028434	-0.251902
O	4.289548	-0.622549	-0.434109
O	-2.767386	-0.365459	-2.278758
O	-5.293658	0.274137	-1.346359
N	2.540472	1.575173	1.276232
N	-5.126380	0.496048	0.964596
N	-4.199862	0.417201	1.952291
C	1.301892	0.166665	-0.211721
C	1.709772	-1.166525	-0.231698
C	-0.029492	0.485916	-0.505193
C	2.260694	1.252599	0.082469
C	-0.911265	-0.550856	-0.819081
C	2.947807	2.101354	-0.945726
C	0.832245	-2.185008	-0.563545
C	-0.478426	-1.868221	-0.865197
C	3.937953	2.813847	-0.034353
C	-0.476915	1.920577	-0.535558
C	-2.352488	-0.288088	-1.128195
C	-3.235430	0.007903	-0.040184
C	3.494486	-1.543713	1.906927
C	-4.594791	0.257961	-0.232590
C	-3.075311	0.126806	1.362343
C	-6.492570	0.806464	1.294984
H	3.426251	1.501966	-1.717261
H	2.234670	2.773917	-1.431728
H	1.172216	-3.210547	-0.596575
H	-1.173206	-2.654113	-1.131011
H	4.935817	2.377380	-0.115006
H	4.002489	3.888076	-0.202816
H	0.053304	2.525399	0.197445
H	-0.298974	2.355543	-1.521257
H	-1.540035	2.025635	-0.330329
H	2.800897	-2.263495	2.335143
H	4.515593	-1.808226	2.180647
H	3.262829	-0.536122	2.243268
H	-2.171221	0.006309	1.939954
H	-6.898169	0.045281	1.958478
H	-7.087787	0.840984	0.387243
H	-6.543677	1.773045	1.792098
H	-4.666137	0.052245	-2.063039

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	1.784756
S1	C11	1.793991
S1	O4	1.455444
S1	O3	1.454087
O2	C18	1.437286
O2	N7	1.360220
O5	C20	1.225529
O6	C23	1.314975
O6	H42	0.978084
N7	C13	1.267833
N8	C23	1.331363
N8	N9	1.356537
N8	C25	1.439441
N9	C24	1.302683
C10	C13	1.478209
C10	C11	1.394332
C10	C12	1.400225
C11	C16	1.384732
C12	C19	1.503117
C12	C14	1.396762
C13	C15	1.499898
C14	C20	1.497238
C14	C17	1.387417
C15	H26	1.087861
C15	H27	1.094122
C15	C18	1.522707
C16	H28	1.080926
C16	C17	1.381740
C17	H29	1.082129
C18	H30	1.092127
C18	H31	1.089272
C19	H32	1.088226
C19	H33	1.091999
C19	H34	1.087833
C20	C21	1.432119
C21	C23	1.395497
C21	C24	1.416636
C22	H36	1.089747
C22	H37	1.087212
C22	H35	1.087438
C24	H38	1.079598
C25	H40	1.086033
C25	H41	1.088124
C25	H39	1.088179

Total SCF energy

	Value	Units
Total Energy	-1558.54990555	Eh
Nuclear Repulsion	2425.06831080	Eh
Electronic Energy	-3983.61821635	Eh
One Electron Energy	-6952.47033498	Eh
Two Electron Energy	2968.85211864	Eh
Potential Energy	-3111.56053559	Eh
Kinetic Energy	1553.01063005	Eh
Virial Ratio	2.00356680
Dispersion correction	-0.023531096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.80402	2.13183	-1.67219
y	9.04885	-8.27082	0.77803
z	3.61795	-3.46869	0.14926
μ [Debye]			4.70325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.54990555	Eh
Final Single Point Energy	-1558.57343664
Nuclear Repulsion	2425.0683108	Eh
Dispersion correction	-0.023531096	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License