propyrisulfuron_CONF184_gas

Title:	propyrisulfuron_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428017
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_CONF184_gas
Cl	-5.156982	-0.460230	1.238443
S	-2.142468	-1.455850	-0.444354
O	-1.839373	-1.433458	-1.856842
O	-3.011669	-2.439318	0.133966
O	-1.275883	-1.331194	2.445220
O	2.970018	-0.796302	-2.139302
O	5.430975	-0.582905	1.797369
N	-2.076552	1.266956	-0.238356
N	-0.880308	1.367914	-0.795942
N	-3.975495	1.849628	0.764940
N	-0.633801	-1.497820	0.261936
N	0.928786	-1.241801	1.961692
N	1.940921	-1.047458	-0.120207
N	3.178353	-0.920274	1.883579
C	-2.747697	0.107257	0.031803
C	-0.412616	2.576269	-0.937466
C	0.928735	2.691565	-1.593901
C	-2.858059	2.299304	0.224235
C	0.824425	2.750062	-3.119386
C	-1.134165	3.731068	-0.528760
C	-2.355634	3.598295	0.057108
C	-3.911309	0.523166	0.658907
C	2.193157	2.780744	-3.781452
C	-0.414288	-1.357748	1.607991
C	2.056684	-1.067178	1.198150
C	3.049819	-0.842442	-0.821451
C	4.277560	-0.728614	1.170882
C	4.284872	-0.669167	-0.219785
C	1.710322	-1.042815	-2.755925
C	5.446019	-0.660179	3.214529
H	1.443098	3.582718	-1.225043
H	1.538081	1.834069	-1.302225
H	0.245163	3.628919	-3.415522
H	0.259661	1.882734	-3.469626
H	-0.693500	4.706600	-0.680076
H	-2.940589	4.439888	0.399013
H	2.105722	2.813833	-4.867021
H	2.767932	3.654854	-3.471538
H	2.776946	1.895826	-3.522481
H	1.083145	-1.199792	2.957937
H	5.188868	-0.509797	-0.786918
H	1.349941	-2.051317	-2.549003
H	1.882704	-0.938744	-3.823535
H	0.948715	-0.328406	-2.440980
H	5.096068	-1.629546	3.570273
H	4.833030	0.118470	3.668938
H	6.484010	-0.520796	3.504221
H	0.167508	-1.358429	-0.362386

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	1.689565
S2	C15	1.742507
S2	N11	1.666338
S2	O3	1.444815
S2	O4	1.434285
O5	C24	1.201667
O6	C29	1.424018
O6	C26	1.321071
O7	C30	1.419345
O7	C27	1.320637
N8	C18	1.374949
N8	C15	1.366866
N8	N9	1.323667
N9	C16	1.303413
N10	C22	1.332240
N10	C18	1.320316
N11	C24	1.371011
N11	H48	1.025331
N12	C24	1.393699
N12	C25	1.373187
N12	H40	1.009007
N13	C26	1.327942
N13	C25	1.323577
N14	C27	1.323981
N14	C25	1.322700
C15	C22	1.385725
C16	C17	1.497806
C16	C20	1.421701
C17	C19	1.530166
C17	H31	1.093060
C17	H32	1.091640
C18	C21	1.402762
C19	C23	1.520756
C19	H33	1.093449
C19	H34	1.092650
C20	C21	1.361197
C20	H35	1.081085
C21	H36	1.080440
C23	H39	1.091309
C23	H38	1.091092
C23	H37	1.089587
C26	C28	1.384696
C27	C28	1.391956
C28	H41	1.079003
C29	H42	1.090765
C29	H44	1.090695
C29	H43	1.086433
C30	H45	1.090271
C30	H46	1.090201
C30	H47	1.086634

Total SCF energy

	Value	Units
Total Energy	-2238.46949822	Eh
Nuclear Repulsion	3560.77619120	Eh
Electronic Energy	-5799.24568942	Eh
One Electron Energy	-10152.43404067	Eh
Two Electron Energy	4353.18835125	Eh
Potential Energy	-4469.95133252	Eh
Kinetic Energy	2231.48183429	Eh
Virial Ratio	2.00313140
Dispersion correction	-0.029586053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.81740	-38.71306	3.10435
y	18.48133	-16.22109	2.26024
z	-18.42919	18.00803	-0.42116
μ [Debye]			9.81905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46949822	Eh
Final Single Point Energy	-2238.49908427
Nuclear Repulsion	3560.7761912	Eh
Dispersion correction	-0.029586053	Eh

Report data

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