propyrisulfuron_CONF3_gas

Title:	propyrisulfuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428000
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_CONF3_gas
Cl	-5.041947	-0.433232	0.931820
S	-1.581966	-0.846834	1.773971
O	-2.557164	-1.807634	2.201847
O	-0.804460	-0.072397	2.714366
O	-1.777958	-2.465134	-0.769048
O	4.659338	-2.317996	-2.874472
O	3.759495	-0.278949	1.202240
N	-1.709534	1.145740	-0.099640
N	-0.394880	1.313754	-0.146898
N	-3.869744	1.382103	-0.579456
N	-0.414625	-1.555452	0.818229
N	0.450328	-2.455925	-1.140747
N	2.552733	-2.397045	-2.006417
N	2.110581	-1.374585	0.072100
C	-2.382308	0.230418	0.661668
C	0.036378	2.220381	-0.977518
C	1.518056	2.426033	-1.056008
C	-2.652178	1.819210	-0.839446
C	1.968465	3.764046	-0.463140
C	-0.838114	3.002254	-1.784075
C	-2.182083	2.805824	-1.719927
C	-3.712442	0.413104	0.321535
C	1.709194	3.875439	1.031121
C	-0.679667	-2.176217	-0.375141
C	1.757584	-2.055556	-1.006102
C	3.814538	-2.007659	-1.907794
C	3.376344	-0.981082	0.152344
C	4.305567	-1.274415	-0.831819
C	4.177521	-3.064275	-3.981165
C	2.807350	-0.003383	2.224530
H	2.014229	1.604785	-0.537469
H	1.824719	2.370927	-2.104230
H	1.476332	4.587450	-0.988842
H	3.036218	3.879631	-0.661136
H	-0.416784	3.741404	-2.451362
H	-2.889292	3.362290	-2.317880
H	2.065064	4.829547	1.418621
H	0.648466	3.799097	1.271156
H	2.224084	3.085193	1.579333
H	0.247439	-2.947589	-1.998146
H	5.336192	-0.961485	-0.767326
H	3.795997	-4.039045	-3.676595
H	5.032544	-3.198377	-4.638187
H	3.388306	-2.533611	-4.514389
H	1.962265	0.579363	1.854751
H	3.342142	0.574171	2.973403
H	2.428823	-0.917693	2.683145
H	0.547803	-1.236914	0.972641

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	1.690064
S2	C15	1.743054
S2	N11	1.666814
S2	O4	1.445203
S2	O3	1.434303
O5	C24	1.202031
O6	C29	1.419102
O6	C26	1.320781
O7	C30	1.423936
O7	C27	1.319878
N8	C18	1.374574
N8	C15	1.367490
N8	N9	1.326189
N9	C16	1.303029
N10	C22	1.332474
N10	C18	1.319517
N11	C24	1.371032
N11	H48	1.025464
N12	C24	1.393297
N12	C25	1.373806
N12	H40	1.008975
N13	C26	1.324198
N13	C25	1.322689
N14	C27	1.327946
N14	C25	1.323196
C15	C22	1.385035
C16	C17	1.497940
C16	C20	1.423586
C17	C19	1.531222
C17	H32	1.093548
C17	H31	1.090651
C18	C21	1.403440
C19	C23	1.520673
C19	H33	1.093870
C19	H34	1.092089
C20	C21	1.359762
C20	H35	1.081265
C21	H36	1.080438
C23	H39	1.090934
C23	H38	1.090224
C23	H37	1.089551
C26	C28	1.391574
C27	C28	1.384946
C28	H41	1.079015
C29	H44	1.090318
C29	H42	1.090183
C29	H43	1.086612
C30	H45	1.091099
C30	H47	1.090676
C30	H46	1.086454

Total SCF energy

	Value	Units
Total Energy	-2238.46858003	Eh
Nuclear Repulsion	3584.35097948	Eh
Electronic Energy	-5822.81955951	Eh
One Electron Energy	-10199.57479057	Eh
Two Electron Energy	4376.75523105	Eh
Potential Energy	-4469.95507778	Eh
Kinetic Energy	2231.48649775	Eh
Virial Ratio	2.00312889
Dispersion correction	-0.030064590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.76080	-37.80647	2.95434
y	18.91697	-17.38788	1.52909
z	-10.65267	8.53148	-2.12120
μ [Debye]			10.02825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46858003	Eh
Final Single Point Energy	-2238.49864462
Nuclear Repulsion	3584.35097948	Eh
Dispersion correction	-0.030064590	Eh

Report data

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