topramezone_CONF9_gas

Title:	topramezone_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376024
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_gas
S	3.381853	-1.663749	-0.018970
O	3.551490	2.487256	1.457821
O	3.479847	-3.029106	-0.508537
O	4.286423	-0.644009	-0.528718
O	-2.663953	0.257817	-2.254467
O	-5.254236	0.638094	-1.327733
N	2.632291	1.486218	1.385102
N	-5.214767	0.229812	0.962136
N	-4.346268	-0.130580	1.940368
C	1.330795	0.219513	-0.175815
C	1.693478	-1.122778	-0.291278
C	0.007838	0.597444	-0.428091
C	2.325933	1.253653	0.176819
C	-0.910229	-0.386718	-0.799190
C	3.013489	2.157617	-0.802540
C	0.773754	-2.091221	-0.655116
C	-0.532612	-1.715346	-0.909489
C	4.037614	2.779327	0.137707
C	-0.421971	2.033984	-0.332781
C	-2.329460	-0.022682	-1.109723
C	-3.275505	-0.022151	-0.036705
C	3.520157	-1.714104	1.759863
C	-4.618947	0.306051	-0.225406
C	-3.193390	-0.282182	1.353336
C	-6.592298	0.486211	1.292337
H	3.462636	1.604109	-1.624386
H	2.307030	2.878641	-1.225366
H	1.077101	-3.124182	-0.751550
H	-1.259928	-2.462434	-1.199793
H	5.020685	2.319971	0.010972
H	4.132453	3.860283	0.040903
H	-0.398310	2.512284	-1.313802
H	-1.441000	2.123346	0.042066
H	0.214326	2.605703	0.339049
H	2.816838	-2.445800	2.150617
H	4.539446	-2.025881	1.986262
H	3.324971	-0.729684	2.178223
H	-2.323937	-0.572369	1.923527
H	-6.662420	1.328180	1.978428
H	-7.029078	-0.391856	1.763232
H	-7.146673	0.718009	0.387602
H	-4.588525	0.616905	-2.043271

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	1.784912
S1	C11	1.793714
S1	O4	1.455321
S1	O3	1.453781
O2	C18	1.436775
O2	N7	1.360989
O5	C20	1.225155
O6	C23	1.314903
O6	H42	0.977555
N7	C13	1.268026
N8	N9	1.356875
N8	C23	1.330815
N8	C25	1.439571
N9	C24	1.302581
C10	C13	1.477869
C10	C11	1.395212
C10	C12	1.398817
C11	C16	1.384251
C12	C19	1.502487
C12	C14	1.396115
C13	C15	1.499676
C14	C17	1.385645
C14	C20	1.497721
C15	H26	1.087904
C15	H27	1.094414
C15	C18	1.522964
C16	H28	1.080892
C16	C17	1.382961
C17	H29	1.082315
C18	H31	1.089418
C18	H30	1.092473
C19	H34	1.087700
C19	H32	1.091665
C19	H33	1.089457
C20	C21	1.430514
C21	C24	1.416536
C21	C23	1.395765
C22	H36	1.089684
C22	H37	1.087293
C22	H35	1.087532
C24	H38	1.079479
C25	H39	1.088370
C25	H41	1.086097
C25	H40	1.087897

Total SCF energy

	Value	Units
Total Energy	-1558.55018685	Eh
Nuclear Repulsion	2420.51859596	Eh
Electronic Energy	-3979.06878281	Eh
One Electron Energy	-6943.39245587	Eh
Two Electron Energy	2964.32367306	Eh
Potential Energy	-3111.56270560	Eh
Kinetic Energy	1553.01251875	Eh
Virial Ratio	2.00356576
Dispersion correction	-0.023467332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78079	2.05820	-1.72259
y	8.19678	-7.47345	0.72333
z	4.28987	-4.05719	0.23268
μ [Debye]			4.78552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.55018685	Eh
Final Single Point Energy	-1558.57365419
Nuclear Repulsion	2420.51859596	Eh
Dispersion correction	-0.023467332	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License