propyrisulfuron_CONF5_gas

Title:	propyrisulfuron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427983
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_CONF5_gas
Cl	-4.942652	-0.263635	1.262037
S	-1.893762	-1.635770	-0.040528
O	-1.529170	-1.891774	-1.415069
O	-2.825234	-2.465402	0.667468
O	-1.145515	-0.893674	2.786366
O	3.283109	-1.528400	-1.611269
O	5.554734	-0.117428	2.189262
N	-1.715486	1.081431	-0.298555
N	-0.490707	1.043555	-0.804731
N	-3.628309	1.891591	0.499160
N	-0.419887	-1.586511	0.736974
N	1.076659	-0.914198	2.381551
N	2.172562	-1.255110	0.361055
N	3.314452	-0.523862	2.290506
C	-2.455577	0.006899	0.110355
C	0.043517	2.195643	-1.096812
C	1.424691	2.179724	-1.675778
C	-2.465648	2.204199	-0.041122
C	1.454765	2.577161	-3.154130
C	-0.636722	3.430279	-0.898853
C	-1.889693	3.440887	-0.370383
C	-3.624599	0.563112	0.602766
C	0.684783	1.618197	-4.048727
C	-0.251573	-1.122528	2.016188
C	2.230189	-0.904017	1.635719
C	3.304734	-1.206192	-0.331242
C	4.437891	-0.489809	1.590561
C	4.506125	-0.821635	0.240868
C	2.055375	-1.962499	-2.187039
C	5.501043	0.227994	3.564861
H	2.057067	2.862619	-1.101703
H	1.845402	1.180984	-1.553134
H	2.499002	2.619941	-3.471105
H	1.064470	3.591967	-3.274344
H	-0.139305	4.352862	-1.164833
H	-2.445788	4.349267	-0.188810
H	0.769796	1.908083	-5.095564
H	1.065897	0.600282	-3.955935
H	-0.376687	1.589446	-3.801947
H	1.191377	-0.608895	3.336374
H	5.428511	-0.786853	-0.317939
H	1.687560	-2.875013	-1.716456
H	2.278670	-2.166647	-3.230516
H	1.278025	-1.199284	-2.127137
H	4.836304	1.073444	3.743723
H	6.516798	0.500311	3.838327
H	5.170440	-0.609517	4.179569
H	0.411416	-1.607574	0.136528

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	1.689797
S2	C15	1.742631
S2	N11	1.667106
S2	O3	1.444932
S2	O4	1.434290
O5	C24	1.201949
O6	C29	1.423827
O6	C26	1.320134
O7	C30	1.419321
O7	C27	1.320776
N8	C18	1.374635
N8	C15	1.367319
N8	N9	1.325795
N9	C16	1.303078
N10	C22	1.332518
N10	C18	1.319625
N11	C24	1.371130
N11	H48	1.025692
N12	C24	1.393231
N12	C25	1.373681
N12	H40	1.008988
N13	C26	1.327961
N13	C25	1.323388
N14	C27	1.324084
N14	C25	1.322456
C15	C22	1.385083
C16	C17	1.497697
C16	C20	1.423460
C17	C19	1.531139
C17	H31	1.093530
C17	H32	1.090652
C18	C21	1.403401
C19	C23	1.520785
C19	H34	1.093898
C19	H33	1.092124
C20	C21	1.359901
C20	H35	1.081355
C21	H36	1.080446
C23	H38	1.090875
C23	H39	1.090158
C23	H37	1.089554
C26	C28	1.385112
C27	C28	1.391559
C28	H41	1.079014
C29	H44	1.091035
C29	H42	1.090604
C29	H43	1.086454
C30	H45	1.090255
C30	H47	1.090224
C30	H46	1.086599

Total SCF energy

	Value	Units
Total Energy	-2238.46859756	Eh
Nuclear Repulsion	3580.91194696	Eh
Electronic Energy	-5819.38054452	Eh
One Electron Energy	-10192.72620125	Eh
Two Electron Energy	4373.34565672	Eh
Potential Energy	-4469.95662126	Eh
Kinetic Energy	2231.48802370	Eh
Virial Ratio	2.00312821
Dispersion correction	-0.029900653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.70549	-35.49037	3.21512
y	14.76105	-12.60569	2.15536
z	-19.61165	18.93834	-0.67331
μ [Debye]			9.98637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46859756	Eh
Final Single Point Energy	-2238.49849821
Nuclear Repulsion	3580.91194696	Eh
Dispersion correction	-0.029900653	Eh

Report data

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