propyrisulfuron_CONF68_gas

Title:	propyrisulfuron_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427963
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_CONF68_gas
Cl	-2.355247	-1.623072	1.373224
S	-0.956561	-0.418525	-1.565265
O	-0.701804	0.429595	-2.693995
O	-1.422238	-1.776512	-1.719348
O	0.748529	1.592464	-0.147943
O	2.047424	-4.518158	0.490010
O	5.403106	-2.334408	2.843929
N	-2.419568	1.710505	-0.510602
N	-2.143252	2.584261	-1.461615
N	-3.259982	0.864031	1.375447
N	0.426983	-0.604108	-0.645059
N	2.204809	0.079523	0.682377
N	2.110418	-2.238871	0.555614
N	3.805523	-1.122617	1.758446
C	-2.019860	0.401760	-0.452681
C	-2.619009	3.782765	-1.306128
C	-2.339467	4.779201	-2.394764
C	-3.169740	1.944156	0.615638
C	-1.225800	4.401126	-3.365187
C	-3.407494	4.155455	-0.179584
C	-3.691784	3.237138	0.780131
C	-2.562566	-0.063882	0.732251
C	0.160111	4.399121	-2.735532
C	1.088053	0.438598	-0.060664
C	2.721166	-1.153902	1.003753
C	2.632204	-3.410491	0.903117
C	4.318406	-2.297769	2.091249
C	3.768710	-3.510107	1.688685
C	0.874251	-4.419043	-0.307519
C	5.972302	-1.107187	3.271917
H	-3.274045	4.930804	-2.946317
H	-2.115944	5.744897	-1.929845
H	-1.252036	5.119495	-4.188058
H	-1.431904	3.422450	-3.800748
H	-3.774503	5.170037	-0.105876
H	-4.286414	3.459570	1.654322
H	0.258460	3.630278	-1.971574
H	0.921749	4.202307	-3.489854
H	0.390937	5.365361	-2.281780
H	2.695350	0.861780	1.088831
H	4.194453	-4.460389	1.971318
H	0.072459	-3.885631	0.204915
H	0.559561	-5.441919	-0.493765
H	1.071529	-3.928857	-1.261866
H	5.276024	-0.528254	3.879205
H	6.292130	-0.493513	2.429407
H	6.836898	-1.378980	3.871467
H	0.739727	-1.556577	-0.429903

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	1.698500
S2	C15	1.743937
S2	N11	1.671949
S2	O4	1.443858
S2	O3	1.434657
O5	C24	1.205944
O6	C29	1.422045
O6	C26	1.318920
O7	C30	1.418883
O7	C27	1.320774
N8	C18	1.373232
N8	C15	1.369648
N8	N9	1.320691
N9	C16	1.298820
N10	C22	1.327069
N10	C18	1.323678
N11	C24	1.365931
N11	H48	1.025328
N12	C24	1.388592
N12	C25	1.375225
N12	H40	1.008842
N13	C26	1.328801
N13	C25	1.323253
N14	C27	1.324685
N14	C25	1.321503
C15	C22	1.383986
C16	C17	1.502051
C16	C20	1.424678
C17	C19	1.524767
C17	H31	1.095733
C17	H32	1.094843
C18	C21	1.404062
C19	C23	1.522241
C19	H33	1.092639
C19	H34	1.090871
C20	C21	1.358374
C20	H35	1.081437
C21	H36	1.080403
C23	H39	1.092150
C23	H38	1.089876
C23	H37	1.088312
C26	C28	1.385167
C27	C28	1.390679
C28	H41	1.078969
C29	H42	1.090865
C29	H44	1.090862
C29	H43	1.086275
C30	H45	1.090305
C30	H46	1.090279
C30	H47	1.086673

Total SCF energy

	Value	Units
Total Energy	-2238.46823216	Eh
Nuclear Repulsion	3489.70108516	Eh
Electronic Energy	-5728.16931732	Eh
One Electron Energy	-10011.38984474	Eh
Two Electron Energy	4283.22052741	Eh
Potential Energy	-4469.94945051	Eh
Kinetic Energy	2231.48121835	Eh
Virial Ratio	2.00313111
Dispersion correction	-0.027095266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21556	-14.41313	0.80243
y	21.06112	-20.08563	0.97549
z	-9.08993	10.12989	1.03996
μ [Debye]			4.15877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46823216	Eh
Final Single Point Energy	-2238.49532743
Nuclear Repulsion	3489.70108516	Eh
Dispersion correction	-0.027095266	Eh

Report data

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