pyrithiobac-Na_CONF4_gas

Title:	pyrithiobac-Na_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429220
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11ClN2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
pyrithiobac-Na_CONF4_gas
Cl	-2.511939	-2.361422	-2.496672
S	-0.832326	1.085639	1.353786
O	3.290901	-1.104892	-0.261437
O	3.536012	3.239329	1.385266
O	-0.509599	0.601216	-1.968990
O	-2.710175	0.954156	-1.761383
N	1.416815	-0.067635	0.520034
N	1.531161	2.144862	1.334469
C	-1.309576	-0.540715	0.838391
C	-1.683881	-0.768805	-0.481884
C	-1.342725	-1.569878	1.766919
C	-2.070726	-2.047199	-0.857457
C	-1.736109	-2.838852	1.375366
C	-2.096773	-3.084193	0.061143
C	0.901811	1.027812	1.026071
C	2.718819	-0.037673	0.270623
C	2.835284	2.154797	1.095368
C	3.507731	1.070949	0.543655
C	-1.717214	0.358495	-1.466985
C	2.458658	-2.210142	-0.583312
C	2.850594	4.352263	1.936565
H	-1.056300	-1.371599	2.790351
H	-1.763161	-3.645120	2.095773
H	-2.403671	-4.072212	-0.252529
H	4.567953	1.091058	0.342141
H	1.672024	-1.932263	-1.285439
H	1.989957	-2.637043	0.303998
H	3.114431	-2.947361	-1.039362
H	2.389954	4.110845	2.894902
H	2.075188	4.724238	1.266222
H	3.606539	5.119959	2.080000
H	-0.576900	1.347488	-2.581150

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	C12	1.726392
S2	C15	1.765778
S2	C9	1.771561
O3	C16	1.322619
O3	C20	1.420496
O4	C21	1.418573
O4	C17	1.323356
O5	C19	1.330134
O5	H32	0.967570
O6	C19	1.194761
N7	C16	1.326016
N7	C15	1.311986
N8	C17	1.325898
N8	C15	1.318708
C9	C10	1.391135
C9	C11	1.386521
C10	C19	1.497445
C10	C12	1.387442
C11	C13	1.385049
C11	H22	1.081095
C12	C14	1.385590
C13	H23	1.081567
C13	C14	1.384721
C14	H24	1.081091
C16	C18	1.387794
C17	C18	1.389712
C18	H25	1.079390
C20	H28	1.086974
C20	H26	1.090409
C20	H27	1.090525
C21	H31	1.086915
C21	H29	1.090359
C21	H30	1.090403

Total SCF energy

	Value	Units
Total Energy	-1770.91921970	Eh
Nuclear Repulsion	1989.97866778	Eh
Electronic Energy	-3760.89788748	Eh
One Electron Energy	-6387.62377587	Eh
Two Electron Energy	2626.72588839	Eh
Potential Energy	-3536.97765739	Eh
Kinetic Energy	1766.05843769	Eh
Virial Ratio	2.00275233
Dispersion correction	-0.016639877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.22329	-14.30473	0.91856
y	3.29893	-3.91664	-0.61771
z	9.15318	-8.74895	0.40423
μ [Debye]			2.99535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.9192197	Eh
Final Single Point Energy	-1770.93585958
Nuclear Repulsion	1989.97866778	Eh
Dispersion correction	-0.016639877	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License