ethametsulfuron_CONF413_gas

Title:	ethametsulfuron_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428512
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF413_gas
S	1.790014	-0.239589	-1.459694
O	1.798205	1.206843	-1.531735
O	2.128965	-1.042300	-2.606704
O	2.941549	2.329605	1.554324
O	0.990044	1.264570	1.320487
O	-2.995984	2.350159	-0.290282
O	0.540506	-2.865167	-0.738986
N	0.247658	-0.615084	-0.954954
N	-1.476706	-1.993395	-0.230331
N	-3.618104	-1.518927	0.352429
N	-2.167222	0.225065	-0.280625
N	-4.387869	0.728379	0.304869
N	-5.764998	-0.975830	0.918566
C	2.842081	-0.743310	-0.113643
C	3.025417	0.068298	1.005621
C	3.564041	-1.914693	-0.272191
C	3.963875	-0.312692	1.955830
C	4.475511	-2.294624	0.700453
C	4.678619	-1.491753	1.809198
C	2.189230	1.275623	1.280549
C	-0.157569	-1.887218	-0.658724
C	-2.452657	-1.049371	-0.048671
C	-4.554922	-0.580215	0.515154
C	-3.181239	1.067352	-0.087032
C	-1.716208	2.834324	-0.712977
C	2.257091	3.537889	1.864883
C	-1.475389	2.642086	-2.194853
C	-6.109219	-2.343393	1.208921
H	3.416368	-2.523350	-1.151815
H	-0.392129	0.156354	-0.733673
H	4.130282	0.310054	2.824300
H	5.031839	-3.214110	0.581537
H	5.398145	-1.778166	2.564352
H	-1.748566	3.896747	-0.473419
H	-0.921332	2.386935	-0.114712
H	-6.441484	-0.245249	1.051557
H	1.644938	3.868836	1.026006
H	1.621834	3.426843	2.743827
H	3.029597	4.275195	2.063029
H	-1.446443	1.591321	-2.477943
H	-2.244633	3.137407	-2.786482
H	-0.510666	3.073993	-2.459465
H	-5.554162	-2.732354	2.063489
H	-5.913671	-2.993049	0.356817
H	-7.170424	-2.389318	1.438779
H	-1.762705	-2.938847	-0.023727

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	C14	1.781133
S1	N8	1.665719
S1	O2	1.448248
S1	O3	1.440439
O4	C26	1.422983
O4	C20	1.323561
O5	C20	1.199902
O6	C25	1.432101
O6	C24	1.311954
O7	C21	1.204215
N8	C21	1.367584
N8	H30	1.026357
N9	C21	1.391013
N9	C22	1.369913
N9	H46	1.009138
N10	C23	1.336147
N10	C22	1.318951
N11	C24	1.332350
N11	C22	1.326447
N12	C23	1.335869
N12	C24	1.313181
N13	C28	1.439800
N13	C23	1.335491
N13	H36	1.004524
C14	C15	1.394658
C14	C16	1.385100
C15	C20	1.494131
C15	C17	1.388796
C16	C18	1.386060
C16	H29	1.079819
C17	C19	1.386559
C17	H31	1.081547
C18	C19	1.383897
C18	H32	1.081248
C19	H33	1.081669
C25	C27	1.513574
C25	H35	1.090828
C25	H34	1.089577
C26	H38	1.090149
C26	H37	1.089941
C26	H39	1.086116
C27	H42	1.089612
C27	H41	1.089543
C27	H40	1.088616
C28	H43	1.090718
C28	H44	1.089208
C28	H45	1.086784

Total SCF energy

	Value	Units
Total Energy	-1760.69942353	Eh
Nuclear Repulsion	3029.93078914	Eh
Electronic Energy	-4790.63021267	Eh
One Electron Energy	-8437.07534137	Eh
Two Electron Energy	3646.44512869	Eh
Potential Energy	-3515.12913283	Eh
Kinetic Energy	1754.42970930	Eh
Virial Ratio	2.00357365
Dispersion correction	-0.025959710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.53568	7.98135	-0.55433
y	7.75235	-7.53373	0.21862
z	6.11237	-4.15693	1.95544
μ [Debye]			5.19598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.69942353	Eh
Final Single Point Energy	-1760.72538324
Nuclear Repulsion	3029.93078914	Eh
Dispersion correction	-0.025959710	Eh

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