ethoxisulfuron_CONF1338_water

Title:	ethoxisulfuron_CONF1338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/225192
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1338_water
S	2.220087	1.561397	0.255465
O	2.371304	0.886721	-1.201353
O	0.536594	-1.003082	-1.465995
O	3.330659	1.169948	1.078299
O	1.944839	2.938852	-0.049842
O	-2.937831	2.969987	-0.046601
O	-5.207882	-0.745962	1.555828
O	1.570901	-1.059467	1.634038
N	0.818336	0.962158	0.867494
N	-0.647535	-0.665701	1.622352
N	-1.777020	1.175731	0.766826
N	-2.921952	-0.716933	1.586923
C	2.790256	-0.438896	-1.317015
C	1.812196	-1.421079	-1.496157
C	4.136864	-0.734916	-1.314082
C	2.234788	-2.736041	-1.662756
C	4.545217	-2.050482	-1.484624
C	3.590334	-3.039837	-1.653444
C	-0.518759	-1.932537	-1.707807
C	0.657526	-0.309257	1.379796
C	-1.830921	-0.031511	1.303848
C	-0.674291	-2.281044	-3.171304
C	-2.938308	1.761921	0.487264
C	-4.072232	-0.120758	1.301603
C	-4.151763	1.148169	0.739813
C	-1.690430	3.609660	-0.310578
C	-5.171194	-2.055716	2.118644
H	4.862538	0.057964	-1.190847
H	1.522395	-3.537288	-1.799858
H	5.598336	-2.293308	-1.486255
H	3.894829	-4.069142	-1.786588
H	-1.417510	-1.427319	-1.355857
H	-0.391552	-2.825967	-1.090659
H	-0.057314	1.462659	0.627652
H	-0.752109	-1.586750	2.027778
H	0.190206	-2.803658	-3.580051
H	-1.538349	-2.935577	-3.287975
H	-0.849432	-1.387035	-3.769534
H	-5.095536	1.622555	0.515099
H	-1.940917	4.583400	-0.721259
H	-1.109655	3.751428	0.600923
H	-1.105567	3.058046	-1.046840
H	-6.209853	-2.348756	2.242329
H	-4.676155	-2.764185	1.455382
H	-4.678858	-2.064311	3.090213

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	1.642733
S1	O2	1.612567
S1	O5	1.437483
S1	O4	1.436544
O2	C13	1.395048
O3	C19	1.426930
O3	C14	1.342681
O6	C26	1.426490
O6	C23	1.320771
O7	C27	1.426031
O7	C24	1.321064
O8	C20	1.209011
N9	C20	1.380148
N9	H34	1.036720
N10	C21	1.379871
N10	C20	1.374434
N10	H35	1.011750
N11	C23	1.330550
N11	C21	1.322396
N12	C24	1.326641
N12	C21	1.319198
C13	C14	1.397633
C13	C15	1.378764
C14	C16	1.391210
C15	C17	1.388002
C15	H28	1.081873
C16	C18	1.389203
C16	H29	1.080878
C17	C18	1.385325
C17	H30	1.080753
C18	H31	1.081625
C19	C22	1.512439
C19	H33	1.093284
C19	H32	1.089434
C22	H37	1.090239
C22	H38	1.089865
C22	H36	1.089750
C23	C25	1.383093
C24	C25	1.390003
C25	H39	1.079929
C26	H42	1.090149
C26	H41	1.090060
C26	H40	1.086081
C27	H44	1.089453
C27	H45	1.089227
C27	H43	1.086270

Solvation input


CPCM Dielectric	-0.04690006Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1726.38931180	Eh
Nuclear Repulsion	2932.76220959	Eh
Electronic Energy	-4659.15152140	Eh
One Electron Energy	-8198.14437150	Eh
Two Electron Energy	3538.99285011	Eh
Potential Energy	-3446.47955489	Eh
Kinetic Energy	1720.09024308	Eh
Virial Ratio	2.00366206
Dispersion correction	-0.026173936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.15025	9.56487	-3.58538
y	-14.50511	12.40572	-2.09939
z	-10.20093	9.33251	-0.86842
μ [Debye]			10.78890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.3893118	Eh
CPCM Dielectric	-0.04690006	Eh
Nuclear Repulsion	2932.76220959	Eh
Dispersion correction	-0.026173936	Eh

Report data

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