ethametsulfuron_CONF433_gas

Title:	ethametsulfuron_CONF433_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428493
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_CONF433_gas
S	1.827680	-0.381196	-1.456183
O	1.838603	1.060531	-1.594398
O	2.170931	-1.237664	-2.562081
O	2.989171	2.360354	1.321943
O	1.033501	1.276728	1.266539
O	-2.909810	2.297954	-0.401882
O	0.545582	-2.970273	-0.652963
N	0.281704	-0.724734	-0.940616
N	-1.475276	-2.064449	-0.222209
N	-3.617678	-1.541007	0.318286
N	-2.130032	0.161260	-0.340401
N	-4.345612	0.718999	0.216889
N	-5.762865	-0.948933	0.839994
C	2.870574	-0.820137	-0.081901
C	3.057273	0.056580	0.985770
C	3.581102	-2.006079	-0.165730
C	3.988934	-0.272135	1.961302
C	4.485876	-2.332969	0.832195
C	4.693644	-1.464236	1.889520
C	2.230086	1.286196	1.178662
C	-0.143603	-1.983373	-0.619265
C	-2.439187	-1.102381	-0.079609
C	-4.539869	-0.582751	0.447750
C	-3.128796	1.025337	-0.169520
C	-1.600096	2.722514	-0.796269
C	2.313817	3.596081	1.524607
C	-1.646068	4.220056	-0.979233
C	-6.133526	-2.303619	1.156728
H	3.430251	-2.666228	-1.006982
H	-0.359533	0.059621	-0.771984
H	4.158743	0.402250	2.789805
H	5.034317	-3.262903	0.772861
H	5.409115	-1.709679	2.662776
H	-0.871932	2.444797	-0.032036
H	-1.309715	2.229162	-1.727213
H	-6.427896	-0.204045	0.949866
H	1.687900	3.844820	0.667480
H	1.694489	3.576138	2.421171
H	3.091474	4.346166	1.634251
H	-0.661504	4.572909	-1.285971
H	-2.359825	4.509403	-1.749732
H	-1.914919	4.728097	-0.053653
H	-5.597773	-2.681083	2.028759
H	-5.935141	-2.976198	0.322968
H	-7.199142	-2.327895	1.370499
H	-1.776468	-2.999685	0.007845

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	1.780154
S1	N8	1.665494
S1	O2	1.448378
S1	O3	1.440267
O4	C26	1.422743
O4	C20	1.323085
O5	C20	1.199845
O6	C25	1.432181
O6	C24	1.312060
O7	C21	1.204194
N8	C21	1.366867
N8	H30	1.027051
N9	C21	1.391970
N9	C22	1.369319
N9	H46	1.009112
N10	C23	1.336208
N10	C22	1.318922
N11	C24	1.331675
N11	C22	1.326792
N12	C23	1.336258
N12	C24	1.312934
N13	C28	1.439751
N13	C23	1.335539
N13	H36	1.004588
C14	C15	1.394063
C14	C16	1.385040
C15	C20	1.494457
C15	C17	1.388419
C16	C18	1.386120
C16	H29	1.079934
C17	C19	1.386677
C17	H31	1.081687
C18	C19	1.384125
C18	H32	1.081242
C19	H33	1.081696
C25	C27	1.509378
C25	H35	1.092874
C25	H34	1.091513
C26	H37	1.090096
C26	H38	1.089859
C26	H39	1.086002
C27	H40	1.089936
C27	H42	1.089534
C27	H41	1.089422
C28	H43	1.090848
C28	H44	1.089438
C28	H45	1.087118

Total SCF energy

	Value	Units
Total Energy	-1760.70066513	Eh
Nuclear Repulsion	3010.06396952	Eh
Electronic Energy	-4770.76463465	Eh
One Electron Energy	-8397.28222156	Eh
Two Electron Energy	3626.51758691	Eh
Potential Energy	-3515.12955330	Eh
Kinetic Energy	1754.42888817	Eh
Virial Ratio	2.00357483
Dispersion correction	-0.024954141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.01212	8.38220	-0.62993
y	11.87340	-11.49464	0.37876
z	8.29263	-6.35649	1.93614
μ [Debye]			5.26399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70066513	Eh
Final Single Point Energy	-1760.72561927
Nuclear Repulsion	3010.06396952	Eh
Dispersion correction	-0.024954141	Eh

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