propyrisulfuron_CONF15_gas

Title:	propyrisulfuron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428027
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_CONF15_gas
Cl	-5.135443	-0.249135	0.795618
S	-1.998419	-1.601422	-0.257788
O	-1.597664	-1.787406	-1.634345
O	-2.979135	-2.442358	0.365654
O	-1.273466	-0.881944	2.583814
O	5.356957	0.192007	1.858342
O	3.192194	-1.771394	-1.750945
N	-1.714889	1.128140	-0.234986
N	-0.439920	1.101330	-0.588182
N	-3.694401	1.923204	0.404165
N	-0.546209	-1.652027	0.563150
N	0.947617	-0.896739	2.175538
N	3.150270	-0.357929	2.021480
N	2.058518	-1.362197	0.186715
C	-2.520294	0.045634	-0.018428
C	0.153578	2.257778	-0.698359
C	1.603323	2.221009	-1.090718
C	-2.467818	2.247371	0.038968
C	1.828362	1.664698	-2.496726
C	-0.520311	3.487295	-0.469958
C	-1.831128	3.487998	-0.099847
C	-3.729310	0.592613	0.382114
C	1.218867	2.531222	-3.588369
C	-0.378333	-1.136963	1.822785
C	2.094012	-0.878337	1.418291
C	4.266807	-0.314048	1.310471
C	3.183426	-1.304800	-0.517446
C	4.353356	-0.770632	-0.000814
C	5.289281	0.656134	3.197642
C	2.004512	-2.355368	-2.273531
H	2.018360	3.229487	-1.022815
H	2.150224	1.613805	-0.365450
H	1.412196	0.657001	-2.548071
H	2.903870	1.563425	-2.657420
H	0.023089	4.413960	-0.588893
H	-2.388050	4.393262	0.094694
H	1.616082	3.547572	-3.558503
H	1.433747	2.124719	-4.576266
H	0.133962	2.597008	-3.495598
H	1.054773	-0.520488	3.105703
H	5.270456	-0.730036	-0.568044
H	5.013993	-0.140688	3.888749
H	4.575474	1.472947	3.307530
H	6.288012	1.012835	3.434407
H	2.255966	-2.676079	-3.280503
H	1.179983	-1.642871	-2.320612
H	1.688631	-3.220981	-1.689909
H	0.292395	-1.701678	-0.025777

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	1.690188
S2	C15	1.744259
S2	N11	1.668956
S2	O3	1.445719
S2	O4	1.434454
O5	C24	1.202274
O6	C29	1.419055
O6	C26	1.320864
O7	C30	1.422923
O7	C27	1.318828
N8	C18	1.376456
N8	C15	1.366526
N8	N9	1.323258
N9	C16	1.304512
N10	C22	1.331231
N10	C18	1.320212
N11	C24	1.371187
N11	H48	1.025942
N12	C24	1.392941
N12	C25	1.374039
N12	H40	1.009086
N13	C26	1.324430
N13	C25	1.323005
N14	C27	1.328366
N14	C25	1.323692
C15	C22	1.386124
C16	C17	1.502351
C16	C20	1.420565
C17	C19	1.528719
C17	H31	1.092655
C17	H32	1.092617
C18	C21	1.401356
C19	C23	1.521194
C19	H34	1.092152
C19	H33	1.091459
C20	C21	1.362066
C20	H35	1.080804
C21	H36	1.080514
C23	H37	1.091622
C23	H39	1.090850
C23	H38	1.089660
C26	C28	1.391197
C27	C28	1.385994
C28	H41	1.079106
C29	H43	1.090312
C29	H42	1.090109
C29	H44	1.086626
C30	H46	1.090741
C30	H47	1.090725
C30	H45	1.086314

Total SCF energy

	Value	Units
Total Energy	-2238.46698268	Eh
Nuclear Repulsion	3617.84154471	Eh
Electronic Energy	-5856.30852739	Eh
One Electron Energy	-10266.43297791	Eh
Two Electron Energy	4410.12445052	Eh
Potential Energy	-4469.94576517	Eh
Kinetic Energy	2231.47878249	Eh
Virial Ratio	2.00313165
Dispersion correction	-0.031400800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.43589	-38.10247	3.33342
y	15.40270	-13.37226	2.03044
z	-15.00942	14.67303	-0.33639
μ [Debye]			9.95773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46698268	Eh
Final Single Point Energy	-2238.49838348
Nuclear Repulsion	3617.84154471	Eh
Dispersion correction	-0.031400800	Eh

Report data

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