foramsulfuron_CONF180_water

Title:	foramsulfuron_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428037
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF180_water
S	-1.263173	1.570831	-1.345004
O	-1.938337	1.729717	-2.616591
O	-0.885762	2.753181	-0.593172
O	0.409829	-0.762019	1.077181
O	-0.780471	-1.085199	-2.486479
O	-6.620747	-2.149776	1.103169
O	3.772466	1.979153	0.336375
O	5.247251	-2.485908	0.160966
N	0.163487	0.757529	-1.558553
N	-0.014986	1.163329	2.197928
N	-5.660509	-0.766603	-0.452713
N	1.398893	-1.177209	-1.898670
N	2.661871	0.428274	-0.793617
N	3.321710	-1.837544	-0.881207
C	-2.244110	0.510981	-0.312520
C	-1.773673	0.066492	0.921580
C	-3.524933	0.226243	-0.745844
C	-4.389195	-0.517143	0.056227
C	-2.648285	-0.672369	1.705176
C	-0.347675	0.150893	1.394355
C	-3.940910	-0.958489	1.299233
C	-0.902117	2.247794	2.561928
C	1.320629	1.266892	2.749946
C	0.191892	-0.537230	-2.008998
C	2.505117	-0.829348	-1.147922
C	-6.650210	-1.532916	0.055654
C	3.710391	0.705471	-0.016670
C	4.376125	-1.541056	-0.143887
C	4.625884	-0.260721	0.353126
C	4.787083	2.384527	1.247277
C	5.026996	-3.811487	-0.319014
H	-3.866346	0.573742	-1.711897
H	-2.315977	-1.038133	2.667986
H	-4.576451	-1.528310	1.955975
H	-5.868764	-0.346252	-1.347302
H	-1.062090	2.253786	3.640742
H	-1.869458	2.161986	2.078884
H	-0.463364	3.204021	2.278201
H	1.260430	1.398444	3.830540
H	1.897757	0.371878	2.543436
H	1.836691	2.132011	2.332273
H	1.373611	-2.144412	-2.193309
H	-7.522859	-1.538160	-0.608587
H	5.490286	-0.064496	0.968966
H	4.622936	3.441954	1.432155
H	5.783855	2.248403	0.825098
H	4.714414	1.842753	2.191988
H	5.008766	-3.847411	-1.407510
H	4.101305	-4.231520	0.072487
H	5.867221	-4.396618	0.043614
H	1.021911	1.130893	-1.123630

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	C15	1.775258
S1	N9	1.656026
S1	O3	1.451083
S1	O2	1.448456
O4	C20	1.227933
O5	C24	1.213980
O6	C26	1.216007
O7	C30	1.422504
O7	C27	1.323163
O8	C31	1.426903
O8	C28	1.320811
N9	C24	1.371170
N9	H51	1.032207
N10	C23	1.448902
N10	C22	1.447606
N10	C20	1.334705
N11	C18	1.391937
N11	C26	1.350992
N11	H35	1.010126
N12	C25	1.381435
N12	C24	1.370619
N12	H42	1.011401
N13	C27	1.334121
N13	C25	1.315947
N14	C25	1.324545
N14	C28	1.320355
C15	C16	1.393515
C15	C17	1.381793
C16	C20	1.504696
C16	C19	1.387402
C17	C18	1.393876
C17	H32	1.081932
C18	C21	1.393129
C19	C21	1.384750
C19	H33	1.082227
C21	H34	1.076995
C22	H36	1.090627
C22	H38	1.089668
C22	H37	1.084640
C23	H41	1.090505
C23	H39	1.090235
C23	H40	1.084792
C26	H43	1.096704
C27	C29	1.381450
C28	C29	1.395944
C29	H44	1.079330
C30	H47	1.091457
C30	H46	1.091018
C30	H45	1.085945
C31	H49	1.089314
C31	H48	1.089241
C31	H50	1.086211

Solvation input


CPCM Dielectric	-0.07470703Eh
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	-1913.37351060	Eh
Nuclear Repulsion	3553.85803967	Eh
Electronic Energy	-5467.23155027	Eh
One Electron Energy	-9691.85553891	Eh
Two Electron Energy	4224.62398864	Eh
Potential Energy	-3819.75936249	Eh
Kinetic Energy	1906.38585189	Eh
Virial Ratio	2.00366540
Dispersion correction	-0.032251346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.93166	-12.40326	2.52840
y	1.70603	-1.06017	0.64586
z	18.48659	-16.13179	2.35480
μ [Debye]			8.93434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.3735106	Eh
Final Single Point Energy	-1913.40576195
CPCM Dielectric	-0.07470703	Eh
Nuclear Repulsion	3553.85803967	Eh
Dispersion correction	-0.032251346	Eh

Report data

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