propyrisulfuron_CONF23_water

Title:	propyrisulfuron_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427853
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF23_water
Cl	-4.936077	-0.757405	-1.479279
S	-2.000097	-1.344465	0.472517
O	-2.781122	-2.432544	-0.065786
O	-1.820128	-1.222372	1.904938
O	-1.005815	-1.278412	-2.310931
O	3.078216	-1.371350	2.450137
O	5.681960	-0.588000	-1.309509
N	-2.097974	1.347968	0.010524
N	-0.954260	1.588559	0.638049
N	-3.949651	1.667717	-1.175036
N	-0.452022	-1.387645	-0.112352
N	1.182289	-1.202434	-1.748182
N	2.116122	-1.314084	0.376941
N	3.428537	-0.900422	-1.539479
C	-2.666221	0.113813	-0.175479
C	-0.573665	2.833850	0.666092
C	0.727054	3.157865	1.330904
C	-2.902308	2.257645	-0.610680
C	1.481540	1.967805	1.898150
C	-1.339792	3.882124	0.078338
C	-2.503564	3.603418	-0.561870
C	-3.801873	0.371098	-0.919549
C	2.830097	2.366467	2.474672
C	-0.155286	-1.296258	-1.446171
C	2.285912	-1.136156	-0.922157
C	3.199317	-1.218879	1.142831
C	4.501335	-0.821388	-0.763814
C	4.453783	-0.967336	0.618170
C	1.788527	-1.625824	3.003221
C	5.776469	-0.424096	-2.722897
H	1.348931	3.679869	0.596249
H	0.529956	3.893477	2.117223
H	1.625355	1.226066	1.111091
H	0.877011	1.486240	2.669771
H	-0.974566	4.897245	0.145351
H	-3.112001	4.364407	-1.028391
H	3.482683	2.787029	1.708082
H	2.724749	3.110936	3.265573
H	3.340973	1.503965	2.904039
H	1.377141	-1.096475	-2.735266
H	5.335083	-0.891575	1.237833
H	1.371348	-2.563682	2.637737
H	1.093530	-0.810250	2.804028
H	1.938077	-1.699754	4.076142
H	6.829803	-0.254125	-2.926765
H	5.202144	0.434723	-3.067629
H	5.448694	-1.316089	-3.254799
H	0.331093	-1.346190	0.555432

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	C22	1.695062
S2	C15	1.729218
S2	N11	1.655437
S2	O4	1.448836
S2	O3	1.443498
O5	C24	1.213066
O6	C29	1.426169
O6	C26	1.321727
O7	C30	1.425995
O7	C27	1.321412
N8	C15	1.371364
N8	C18	1.363950
N8	N9	1.326557
N9	C16	1.302455
N10	C22	1.329787
N10	C18	1.327946
N11	C24	1.369481
N11	H48	1.030011
N12	C25	1.380106
N12	C24	1.374453
N12	H40	1.011696
N13	C26	1.330024
N13	C25	1.322173
N14	C27	1.326197
N14	C25	1.319943
C15	C22	1.381861
C16	C17	1.496272
C16	C20	1.425231
C17	C19	1.518967
C17	H31	1.094960
C17	H32	1.094655
C18	C21	1.404452
C19	C23	1.519840
C19	H34	1.092135
C19	H33	1.091019
C20	C21	1.357169
C20	H35	1.080903
C21	H36	1.080251
C23	H38	1.091264
C23	H37	1.091055
C23	H39	1.090532
C26	C28	1.382833
C27	C28	1.390483
C28	H41	1.080005
C29	H43	1.089890
C29	H42	1.089585
C29	H44	1.085813
C30	H46	1.089155
C30	H47	1.089040
C30	H45	1.086262

Solvation input


CPCM Dielectric	-0.05358013Eh
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	-2238.49927346	Eh
Nuclear Repulsion	3576.00213873	Eh
Electronic Energy	-5814.50141219	Eh
One Electron Energy	-10183.80451010	Eh
Two Electron Energy	4369.30309791	Eh
Potential Energy	-4469.93998139	Eh
Kinetic Energy	2231.44070793	Eh
Virial Ratio	2.00316323
Dispersion correction	-0.030078978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.18175	-38.62883	4.55292
y	17.57632	-13.83813	3.73819
z	14.88664	-14.37472	0.51192
μ [Debye]			15.03000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49927346	Eh
Final Single Point Energy	-2238.52935244
CPCM Dielectric	-0.05358013	Eh
Nuclear Repulsion	3576.00213873	Eh
Dispersion correction	-0.030078978	Eh

Report data

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