pyrithiobac-Na_CONF2_gas

Title:	pyrithiobac-Na_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429222
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_CONF2_gas
Cl	-4.170514	0.991827	0.369072
S	0.334168	-1.548460	-1.346133
O	1.445703	1.601371	2.297218
O	4.666415	0.631086	-0.916594
O	-1.315672	1.814183	-0.878247
O	-1.995018	0.546817	-2.590618
N	0.983139	0.127981	0.618350
N	2.606963	-0.350775	-1.026912
C	-1.103149	-1.463097	-0.315094
C	-1.977738	-0.381800	-0.402189
C	-1.347694	-2.492014	0.580515
C	-3.077418	-0.343482	0.442347
C	-2.465907	-2.448346	1.398624
C	-3.332539	-1.372000	1.336911
C	1.417753	-0.466230	-0.468430
C	1.833602	0.956298	1.210111
C	3.452245	0.467652	-0.416152
C	3.118694	1.174604	0.733149
C	-1.768614	0.690110	-1.425972
C	0.106819	1.416205	2.737660
C	5.007877	-0.087351	-2.091442
H	-0.655484	-3.320445	0.638669
H	-2.661620	-3.254285	2.092702
H	-4.206107	-1.327100	1.972137
H	3.809402	1.847827	1.217610
H	-0.090471	0.378856	3.009338
H	-0.613065	1.715460	1.975571
H	-0.001893	2.049348	3.614483
H	4.362466	0.175806	-2.929876
H	4.950533	-1.165383	-1.938457
H	6.032905	0.193487	-2.319011
H	-1.226051	2.480026	-1.574362

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	1.727217
S2	C15	1.765146
S2	C9	1.770934
O3	C16	1.322266
O3	C20	1.421579
O4	C17	1.323390
O4	C21	1.418808
O5	C19	1.329925
O5	H32	0.967448
O6	C19	1.195070
N7	C15	1.312656
N7	C16	1.326491
N8	C15	1.318883
N8	C17	1.325652
C9	C10	1.393447
C9	C11	1.385853
C10	C12	1.387085
C10	C19	1.496949
C11	H22	1.081126
C11	C13	1.386221
C12	C14	1.386788
C13	C14	1.383250
C13	H23	1.081474
C14	H24	1.081041
C16	C18	1.388024
C17	C18	1.389939
C18	H25	1.079356
C20	H28	1.086971
C20	H27	1.090214
C20	H26	1.090333
C21	H31	1.086895
C21	H30	1.090342
C21	H29	1.090311

Total SCF energy

	Value	Units
Total Energy	-1770.91860235	Eh
Nuclear Repulsion	2000.91261936	Eh
Electronic Energy	-3771.83122171	Eh
One Electron Energy	-6409.54586785	Eh
Two Electron Energy	2637.71464614	Eh
Potential Energy	-3536.97606242	Eh
Kinetic Energy	1766.05746007	Eh
Virial Ratio	2.00275254
Dispersion correction	-0.017011103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.68562	-15.41675	0.26887
y	-1.52651	1.49327	-0.03324
z	5.56251	-4.50950	1.05301
μ [Debye]			2.76371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.91860235	Eh
Final Single Point Energy	-1770.93561346
Nuclear Repulsion	2000.91261936	Eh
Dispersion correction	-0.017011103	Eh

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