ethametsulfuron_CONF416_gas

Title:	ethametsulfuron_CONF416_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428509
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_CONF416_gas
S	1.788150	0.452693	1.412979
O	2.136901	0.259677	2.797007
O	1.783776	1.774534	0.821159
O	2.911110	1.394614	-2.436948
O	0.971116	0.524478	-1.746669
O	-3.008492	2.200893	-0.788520
O	0.557796	-2.222719	1.967098
N	0.247528	-0.120621	1.142070
N	-1.467352	-1.687893	1.129141
N	-3.612700	-1.539443	0.402190
N	-2.170590	0.307829	0.168468
N	-4.393994	0.480974	-0.574599
N	-5.763013	-1.321009	-0.342278
C	2.841440	-0.599403	0.434887
C	3.017548	-0.378751	-0.930824
C	3.571706	-1.569208	1.101664
C	3.958000	-1.141137	-1.611320
C	4.484602	-2.341466	0.400709
C	4.681288	-2.123069	-0.951669
C	2.169899	0.567337	-1.717217
C	-0.147833	-1.391279	1.456207
C	-2.449067	-0.934122	0.541945
C	-4.554525	-0.780730	-0.165903
C	-3.188614	0.965868	-0.384457
C	-1.728043	2.826018	-0.642951
C	2.213750	2.323748	-3.258494
C	-1.483261	3.344158	0.757810
C	-6.101683	-2.672597	0.019598
H	3.429360	-1.716863	2.161848
H	-0.400008	0.462155	0.599015
H	4.119042	-0.975882	-2.667987
H	5.047399	-3.105780	0.918590
H	5.402112	-2.715083	-1.499352
H	-0.934438	2.151494	-0.966637
H	-1.762204	3.655516	-1.348600
H	-6.442887	-0.732503	-0.790021
H	1.584385	1.819770	-3.992313
H	1.593136	2.989696	-2.658861
H	2.978271	2.902432	-3.768720
H	-0.519736	3.852230	0.787672
H	-2.253432	4.055251	1.054994
H	-1.448906	2.544916	1.495928
H	-5.905691	-2.864564	1.073953
H	-5.543919	-3.405129	-0.565503
H	-7.162547	-2.822136	-0.164372
H	-1.748075	-2.625577	1.374670

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	1.781289
S1	N8	1.666012
S1	O3	1.448286
S1	O2	1.440283
O4	C26	1.422863
O4	C20	1.323553
O5	C20	1.199910
O6	C25	1.432313
O6	C24	1.311868
O7	C21	1.204248
N8	C21	1.367320
N8	H30	1.026567
N9	C21	1.391432
N9	C22	1.369939
N9	H46	1.009129
N10	C23	1.336192
N10	C22	1.319086
N11	C24	1.332334
N11	C22	1.326453
N12	C23	1.335926
N12	C24	1.313094
N13	C28	1.439598
N13	C23	1.335460
N13	H36	1.004511
C14	C15	1.394585
C14	C16	1.385064
C15	C20	1.493990
C15	C17	1.388797
C16	C18	1.386037
C16	H29	1.079840
C17	C19	1.386534
C17	H31	1.081568
C18	C19	1.383947
C18	H32	1.081257
C19	H33	1.081677
C25	C27	1.513446
C25	H34	1.090671
C25	H35	1.089575
C26	H37	1.090222
C26	H38	1.090050
C26	H39	1.086139
C27	H40	1.089683
C27	H41	1.089557
C27	H42	1.088479
C28	H44	1.090893
C28	H43	1.089463
C28	H45	1.087032

Total SCF energy

	Value	Units
Total Energy	-1760.69961971	Eh
Nuclear Repulsion	3030.67312702	Eh
Electronic Energy	-4791.37274673	Eh
One Electron Energy	-8438.55261754	Eh
Two Electron Energy	3647.17987081	Eh
Potential Energy	-3515.12833393	Eh
Kinetic Energy	1754.42871422	Eh
Virial Ratio	2.00357433
Dispersion correction	-0.026001652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.59361	8.03458	-0.55903
y	4.12052	-4.81216	-0.69164
z	-8.98557	7.14359	-1.84197
μ [Debye]			5.19905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.69961971	Eh
Final Single Point Energy	-1760.72562136
Nuclear Repulsion	3030.67312702	Eh
Dispersion correction	-0.026001652	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License