ethametsulfuron_CONF460_gas

Title:	ethametsulfuron_CONF460_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428474
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_CONF460_gas
S	1.858391	0.268996	1.476159
O	2.242401	-0.052225	2.826642
O	1.854465	1.638374	1.004769
O	2.895807	1.575826	-2.260779
O	0.959961	0.635586	-1.653905
O	-2.939193	2.251240	-0.478393
O	0.599614	-2.426021	1.835040
N	0.303378	-0.258585	1.195939
N	-1.436426	-1.796054	1.095701
N	-3.577784	-1.572591	0.373968
N	-2.125928	0.280335	0.315350
N	-4.340123	0.527052	-0.437581
N	-5.719588	-1.281743	-0.368563
C	2.869908	-0.701645	0.377435
C	3.011690	-0.356522	-0.966035
C	3.604405	-1.737841	0.929976
C	3.921809	-1.062605	-1.741463
C	4.487191	-2.451303	0.134362
C	4.649351	-2.109901	-1.197053
C	2.159089	0.673267	-1.633221
C	-0.104686	-1.544974	1.413263
C	-2.412187	-0.988908	0.574812
C	-4.510773	-0.763398	-0.136545
C	-3.134465	0.985824	-0.192388
C	-1.645660	2.826737	-0.262322
C	2.193950	2.602947	-2.951418
C	-1.723876	4.278020	-0.669353
C	-6.066353	-2.655849	-0.117320
H	3.489269	-1.982213	1.975553
H	-0.349359	0.382768	0.730026
H	4.056445	-0.800596	-2.782181
H	5.054128	-3.266305	0.562727
H	5.347200	-2.655672	-1.817692
H	-1.365044	2.735759	0.789930
H	-0.897528	2.294302	-0.852686
H	-6.396912	-0.652938	-0.761779
H	2.955372	3.230764	-3.404945
H	1.543624	2.197256	-3.726592
H	1.594381	3.198943	-2.262950
H	-0.753733	4.747861	-0.509116
H	-1.982270	4.384920	-1.722421
H	-2.460332	4.821349	-0.078375
H	-5.931618	-2.919892	0.931175
H	-5.467797	-3.342064	-0.716799
H	-7.112605	-2.799081	-0.374614
H	-1.722415	-2.749841	1.259522

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	1.781153
S1	N8	1.665812
S1	O3	1.448247
S1	O2	1.440295
O4	C26	1.422871
O4	C20	1.323327
O5	C20	1.199898
O6	C25	1.432170
O6	C24	1.311948
O7	C21	1.204233
N8	C21	1.366946
N8	H30	1.026876
N9	C21	1.391912
N9	C22	1.369277
N9	H46	1.009127
N10	C23	1.336370
N10	C22	1.318954
N11	C24	1.331413
N11	C22	1.326741
N12	C23	1.336041
N12	C24	1.313089
N13	C28	1.439283
N13	C23	1.335570
N13	H36	1.004382
C14	C15	1.394318
C14	C16	1.385096
C15	C20	1.494166
C15	C17	1.388581
C16	C18	1.386124
C16	H29	1.079910
C17	C19	1.386553
C17	H31	1.081605
C18	C19	1.384022
C18	H32	1.081269
C19	H33	1.081689
C25	C27	1.509309
C25	H34	1.092820
C25	H35	1.091658
C26	H39	1.090267
C26	H38	1.090139
C26	H37	1.086096
C27	H40	1.089772
C27	H41	1.089563
C27	H42	1.089417
C28	H44	1.090200
C28	H43	1.089593
C28	H45	1.086903

Total SCF energy

	Value	Units
Total Energy	-1760.70061327	Eh
Nuclear Repulsion	3011.46078149	Eh
Electronic Energy	-4772.16139475	Eh
One Electron Energy	-8400.09466348	Eh
Two Electron Energy	3627.93326873	Eh
Potential Energy	-3515.13009636	Eh
Kinetic Energy	1754.42948309	Eh
Virial Ratio	2.00357446
Dispersion correction	-0.024911068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.40244	8.72968	-0.67276
y	7.25788	-7.73429	-0.47640
z	-12.31435	10.36505	-1.94929
μ [Debye]			5.37955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70061327	Eh
Final Single Point Energy	-1760.72552433
Nuclear Repulsion	3011.46078149	Eh
Dispersion correction	-0.024911068	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License