ethoxisulfuron_CONF1229_gas

Title:	ethoxisulfuron_CONF1229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427830
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1229_gas
S	1.399029	0.013410	-0.023696
O	1.334027	-0.469886	-1.564896
O	3.967154	-0.189440	-1.551120
O	2.088307	-0.972830	0.754281
O	1.752337	1.406513	0.004481
O	-2.232705	3.708726	1.655411
O	-6.044877	1.193618	2.488659
O	-0.700004	-2.175739	0.025821
N	-0.223181	0.036866	0.323017
N	-2.324838	-0.817905	0.804105
N	-2.248311	1.467575	1.222446
N	-4.182863	0.183622	1.644579
C	2.124549	-1.524986	-1.984468
C	3.511631	-1.362952	-2.007582
C	1.527095	-2.688611	-2.413635
C	4.294575	-2.405748	-2.485109
C	2.317160	-3.720561	-2.903720
C	3.692499	-3.574913	-2.932934
C	5.324655	-0.076584	-1.168928
C	-1.032305	-1.067970	0.355812
C	-2.933212	0.334667	1.241738
C	5.496094	1.244298	-0.457024
C	-2.875938	2.557133	1.653757
C	-4.795484	1.278233	2.069876
C	-4.185780	2.527708	2.102478
C	-0.886169	3.745907	1.202073
C	-6.681666	-0.074310	2.472569
H	0.452695	-2.786453	-2.353271
H	5.371787	-2.315729	-2.515907
H	1.854969	-4.636587	-3.243809
H	4.314879	-4.377767	-3.304862
H	5.974460	-0.123609	-2.050768
H	5.598313	-0.908388	-0.510180
H	-0.633431	0.937314	0.595507
H	-2.910209	-1.639192	0.832203
H	4.862058	1.296215	0.426696
H	6.533533	1.361633	-0.144615
H	5.241429	2.079463	-1.108190
H	-4.696101	3.411187	2.453450
H	-0.797655	3.442782	0.158088
H	-0.573074	4.781567	1.298637
H	-0.232366	3.118455	1.809074
H	-7.684211	0.097166	2.855077
H	-6.742123	-0.484212	1.464142
H	-6.167099	-0.793450	3.110350

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	N9	1.659013
S1	O2	1.616508
S1	O5	1.437483
S1	O4	1.432837
O2	C13	1.383547
O3	C19	1.414785
O3	C14	1.339025
O6	C26	1.421287
O6	C23	1.319059
O7	C27	1.418943
O7	C24	1.320425
O8	C20	1.202693
N9	C20	1.369825
N9	H34	1.026334
N10	C20	1.390734
N10	C21	1.374796
N10	H35	1.008941
N11	C23	1.329316
N11	C21	1.323987
N12	C24	1.324521
N12	C21	1.321637
C13	C14	1.396705
C13	C15	1.376648
C14	C16	1.388689
C15	C17	1.388995
C15	H28	1.080533
C16	C18	1.389241
C16	H29	1.081405
C17	C18	1.383338
C17	H30	1.080918
C18	H31	1.081786
C19	C22	1.510274
C19	H32	1.096403
C19	H33	1.095781
C22	H37	1.089792
C22	H38	1.089207
C22	H36	1.088879
C23	C25	1.384884
C24	C25	1.390680
C25	H39	1.078955
C26	H40	1.090699
C26	H42	1.090690
C26	H41	1.086253
C27	H45	1.090278
C27	H44	1.090229
C27	H43	1.086652

Total SCF energy

	Value	Units
Total Energy	-1726.36948462	Eh
Nuclear Repulsion	2794.44497244	Eh
Electronic Energy	-4520.81445706	Eh
One Electron Energy	-7921.22519774	Eh
Two Electron Energy	3400.41074068	Eh
Potential Energy	-3446.52563452	Eh
Kinetic Energy	1720.15614990	Eh
Virial Ratio	2.00361208
Dispersion correction	-0.022504820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.48651	-10.47211	-0.98560
y	2.46248	-2.00787	0.45461
z	-1.05310	1.26913	0.21603
μ [Debye]			2.81296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36948462	Eh
Final Single Point Energy	-1726.39198944
Nuclear Repulsion	2794.44497244	Eh
Dispersion correction	-0.022504820	Eh

Report data

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