ethametsulfuron_CONF406_gas

Title:	ethametsulfuron_CONF406_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428515
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_CONF406_gas
S	1.755291	0.108451	1.523036
O	2.035098	-0.404783	2.839350
O	1.781233	1.531427	1.254535
O	3.061451	1.912839	-1.933817
O	1.090974	0.923027	-1.564931
O	-2.956487	2.363261	-0.429257
O	0.496875	-2.604319	1.396380
N	0.228891	-0.367389	1.053970
N	-1.492771	-1.869964	0.628974
N	-3.616488	-1.538372	-0.097659
N	-2.155731	0.297223	0.113391
N	-4.358750	0.655775	-0.625947
N	-5.748250	-1.135587	-0.818242
C	2.854804	-0.698984	0.378224
C	3.096259	-0.168008	-0.888535
C	3.553358	-1.804661	0.834129
C	4.069292	-0.760090	-1.682764
C	4.500507	-2.401166	0.016560
C	4.761703	-1.875616	-1.236783
C	2.286863	0.945305	-1.469644
C	-0.185497	-1.670875	1.059859
C	-2.452791	-0.992455	0.198885
C	-4.539109	-0.662537	-0.505827
C	-3.155101	1.072174	-0.306777
C	-1.681057	2.929030	-0.107081
C	2.404311	3.022568	-2.535122
C	-1.483892	3.116707	1.381813
C	-6.106323	-2.529047	-0.762895
H	3.360075	-2.193831	1.822744
H	-0.388489	0.333782	0.629974
H	4.281293	-0.354712	-2.662809
H	5.039079	-3.270229	0.368422
H	5.509540	-2.330143	-1.872534
H	-0.877483	2.337395	-0.547563
H	-1.690885	3.895683	-0.609802
H	-6.413214	-0.455086	-1.140410
H	3.192759	3.696821	-2.856719
H	1.806675	2.720147	-3.395228
H	1.760002	3.531954	-1.818463
H	-1.468566	2.170067	1.919157
H	-0.525404	3.603939	1.558453
H	-2.268259	3.742204	1.806920
H	-5.913916	-2.949711	0.223006
H	-5.558032	-3.122289	-1.495801
H	-7.168881	-2.619830	-0.972925
H	-1.786575	-2.835109	0.651815

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	1.780863
S1	N8	1.666236
S1	O3	1.448318
S1	O2	1.440272
O4	C26	1.422990
O4	C20	1.323467
O5	C20	1.199886
O6	C25	1.431996
O6	C24	1.312004
O7	C21	1.204241
N8	C21	1.367782
N8	H30	1.025949
N9	C21	1.390778
N9	C22	1.369904
N9	H46	1.009132
N10	C23	1.336008
N10	C22	1.319149
N11	C24	1.332603
N11	C22	1.326206
N12	C23	1.336003
N12	C24	1.313023
N13	C28	1.439795
N13	C23	1.335441
N13	H36	1.004515
C14	C15	1.394602
C14	C16	1.385045
C15	C20	1.494080
C15	C17	1.388580
C16	C18	1.386120
C16	H29	1.079894
C17	C19	1.386626
C17	H31	1.081556
C18	C19	1.383942
C18	H32	1.081266
C19	H33	1.081681
C25	C27	1.513573
C25	H34	1.090774
C25	H35	1.089607
C26	H38	1.090142
C26	H39	1.090050
C26	H37	1.086136
C27	H41	1.089631
C27	H42	1.089584
C27	H40	1.088623
C28	H44	1.090738
C28	H43	1.089027
C28	H45	1.086915

Total SCF energy

	Value	Units
Total Energy	-1760.69937440	Eh
Nuclear Repulsion	3028.70620160	Eh
Electronic Energy	-4789.40557599	Eh
One Electron Energy	-8434.62096295	Eh
Two Electron Energy	3645.21538696	Eh
Potential Energy	-3515.12780679	Eh
Kinetic Energy	1754.42843240	Eh
Virial Ratio	2.00357435
Dispersion correction	-0.025953305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.20847	7.73164	-0.47683
y	6.23818	-6.47360	-0.23542
z	-7.94862	6.01372	-1.93489
μ [Debye]			5.10047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.6993744	Eh
Final Single Point Energy	-1760.7253277
Nuclear Repulsion	3028.7062016	Eh
Dispersion correction	-0.025953305	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License