propyrisulfuron_CONF52_gas

Title:	propyrisulfuron_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427980
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_CONF52_gas
Cl	-4.771558	-0.564035	1.554856
S	-1.828513	-1.277016	-0.352650
O	-1.571667	-1.448143	-1.763699
O	-2.491764	-2.287099	0.423827
O	-0.933543	-0.393649	2.385700
O	3.348196	-2.004770	-1.931996
O	5.798042	-1.059024	1.897701
N	-2.300693	1.407078	-0.608427
N	-1.232356	1.624424	-1.357881
N	-4.146031	1.798074	0.572370
N	-0.313958	-0.950800	0.266400
N	1.268786	-0.605991	1.932723
N	2.291436	-1.304114	-0.034842
N	3.529492	-0.830732	1.917279
C	-2.688149	0.207944	-0.078102
C	-1.042200	2.852057	-1.744906
C	0.142442	3.122193	-2.628754
C	-3.214283	2.342668	-0.188138
C	1.269537	2.099914	-2.547222
C	-1.922320	3.913254	-1.389963
C	-3.009447	3.664559	-0.612040
C	-3.828482	0.507341	0.651362
C	1.989244	2.094643	-1.206124
C	-0.076705	-0.646835	1.580443
C	2.404229	-0.931328	1.230297
C	3.414229	-1.618265	-0.671787
C	4.640689	-1.139867	1.266758
C	4.655780	-1.552414	-0.061614
C	2.074687	-2.093760	-2.556444
C	5.801938	-0.650663	3.256752
H	-0.223252	3.184099	-3.659394
H	0.529574	4.118533	-2.395328
H	1.983888	2.329382	-3.340961
H	0.874692	1.106204	-2.765903
H	-1.709165	4.912636	-1.743433
H	-3.705501	4.432585	-0.307158
H	2.379681	3.084671	-0.963847
H	1.330816	1.787277	-0.394210
H	2.834100	1.406389	-1.220438
H	1.428542	-0.349526	2.895441
H	5.568220	-1.808627	-0.577405
H	2.267308	-2.441174	-3.567532
H	1.573319	-1.125759	-2.601293
H	1.419936	-2.805598	-2.052596
H	5.401157	0.356032	3.378118
H	6.844280	-0.665306	3.563552
H	5.227882	-1.331534	3.885641
H	0.490037	-1.130728	-0.342309

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	1.689243
S2	C15	1.737658
S2	N11	1.668387
S2	O3	1.444408
S2	O4	1.436345
O5	C24	1.202794
O6	C29	1.421154
O6	C26	1.319800
O7	C30	1.419082
O7	C27	1.320640
N8	C18	1.373542
N8	C15	1.367219
N8	N9	1.322976
N9	C16	1.301165
N10	C22	1.331566
N10	C18	1.320269
N11	C24	1.369450
N11	H48	1.024358
N12	C24	1.391444
N12	C25	1.374219
N12	H40	1.009020
N13	C26	1.328553
N13	C25	1.323733
N14	C27	1.324198
N14	C25	1.322226
C15	C22	1.386404
C16	C17	1.502510
C16	C20	1.423634
C17	C19	1.523826
C17	H31	1.095346
C17	H32	1.094099
C18	C21	1.403227
C19	C23	1.522022
C19	H33	1.092234
C19	H34	1.091414
C20	C21	1.359727
C20	H35	1.081268
C21	H36	1.080420
C23	H37	1.091464
C23	H39	1.089807
C23	H38	1.089590
C26	C28	1.384954
C27	C28	1.391041
C28	H41	1.078996
C29	H43	1.091058
C29	H44	1.090539
C29	H42	1.086323
C30	H45	1.090316
C30	H47	1.090242
C30	H46	1.086654

Total SCF energy

	Value	Units
Total Energy	-2238.46797999	Eh
Nuclear Repulsion	3550.76534200	Eh
Electronic Energy	-5789.23332199	Eh
One Electron Energy	-10132.89193964	Eh
Two Electron Energy	4343.65861765	Eh
Potential Energy	-4469.95453426	Eh
Kinetic Energy	2231.48655428	Eh
Virial Ratio	2.00312860
Dispersion correction	-0.029655069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.30041	-36.61830	2.68211
y	14.77798	-12.70461	2.07337
z	-14.08005	13.23133	-0.84872
μ [Debye]			8.88281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46797999	Eh
Final Single Point Energy	-2238.49763506
Nuclear Repulsion	3550.765342	Eh
Dispersion correction	-0.029655069	Eh

Report data

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