imazosulfuron_CONF201_water

Title:	imazosulfuron_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427188
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF201_water
Cl	3.643254	2.753412	-0.394850
S	1.271809	0.764240	1.311640
O	1.144359	-0.136904	2.442980
O	1.353925	2.189027	1.530757
O	0.516829	1.711210	-1.376741
O	-6.084929	0.133865	-1.475661
O	-3.619114	-1.432519	2.131129
N	2.974743	-1.008179	0.081011
N	4.449528	0.316485	-0.959554
N	-0.055653	0.391024	0.380543
N	-1.596287	0.918869	-1.278752
N	-3.833324	0.521687	-1.388812
N	-2.587171	-0.282170	0.446425
C	2.624042	0.302629	0.354008
C	4.095708	-0.944769	-0.715697
C	3.560218	1.062923	-0.323449
C	2.416222	-2.195057	0.452555
C	4.699167	-2.132554	-1.148142
C	2.991599	-3.350742	0.031476
C	4.149420	-3.324990	-0.773951
C	-0.319762	1.057506	-0.791428
C	-2.717548	0.355794	-0.704092
C	-4.927759	0.002214	-0.849783
C	-3.694200	-0.793841	0.976133
C	-4.927886	-0.681820	0.360226
C	-6.129096	0.842456	-2.712468
C	-2.352302	-1.549245	2.775611
H	1.537378	-2.173406	1.074908
H	5.582557	-2.071714	-1.766756
H	-0.849387	-0.089989	0.832720
H	2.546446	-4.288224	0.328647
H	4.597750	-4.254507	-1.094712
H	-1.757515	1.392152	-2.158013
H	-5.827586	-1.097268	0.789531
H	-5.807598	1.876853	-2.596047
H	-7.170323	0.825322	-3.021648
H	-5.521270	0.358863	-3.476212
H	-1.946636	-0.573493	3.044413
H	-1.636560	-2.096303	2.161415
H	-2.536449	-2.113492	3.685317

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.694033
S2	C14	1.720081
S2	N10	1.663847
S2	O3	1.451976
S2	O4	1.443874
O5	C21	1.212355
O6	C26	1.426094
O6	C23	1.322156
O7	C27	1.426112
O7	C24	1.321954
N8	C14	1.384101
N8	C15	1.376709
N8	C17	1.363330
N9	C15	1.332448
N9	C16	1.323885
N10	C21	1.373851
N10	H30	1.032401
N11	C22	1.380041
N11	C21	1.373398
N11	H33	1.011480
N12	C23	1.325968
N12	C22	1.319590
N13	C24	1.329628
N13	C22	1.322001
C14	C16	1.383264
C15	C18	1.400716
C17	C19	1.357930
C17	H28	1.077107
C18	C20	1.365337
C18	H29	1.080168
C19	C20	1.410647
C19	H31	1.079511
C20	H32	1.080689
C23	C25	1.389973
C24	C25	1.383427
C25	H34	1.079981
C26	H35	1.089446
C26	H37	1.089321
C26	H36	1.086296
C27	H38	1.090372
C27	H39	1.090319
C27	H40	1.086209

Solvation input


CPCM Dielectric	-0.04892807Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52425349	Eh
Nuclear Repulsion	2922.46176527	Eh
Electronic Energy	-5026.98601876	Eh
One Electron Energy	-8699.11874460	Eh
Two Electron Energy	3672.13272585	Eh
Potential Energy	-4202.57539711	Eh
Kinetic Energy	2098.05114363	Eh
Virial Ratio	2.00308530
Dispersion correction	-0.021302700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.41196	20.91132	-2.50063
y	-17.70190	13.72072	-3.98118
z	-1.61300	0.76413	-0.84888
μ [Debye]			12.14319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52425349	Eh
Final Single Point Energy	-2104.54555619
CPCM Dielectric	-0.04892807	Eh
Nuclear Repulsion	2922.46176527	Eh
Dispersion correction	-0.021302700	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License