mesotrione_CONF1_gas

Title:	mesotrione_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376878
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13NO7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
mesotrione_CONF1_gas
S	4.314471	-0.336732	-0.175023
O	-4.303404	0.735727	-1.575442
O	-1.136838	-1.184667	1.308338
O	-1.915970	1.354780	-1.817116
O	4.826140	-0.804095	-1.451747
O	4.901553	0.799604	0.511334
O	0.500505	2.299831	2.248540
O	-1.312113	2.026366	1.145813
N	-0.132399	1.842409	1.334336
C	-2.627436	-0.214309	-0.222592
C	-4.554801	-2.128838	0.653140
C	-5.055968	-0.867208	-0.028870
C	-3.412946	-1.797587	1.598739
C	-3.941110	-0.083135	-0.635771
C	-2.276731	-1.075663	0.909267
C	-1.626926	0.587394	-0.901233
C	-0.160739	0.386546	-0.642070
C	0.563069	0.998122	0.372696
C	2.568882	-0.024369	-0.374857
C	0.523836	-0.407303	-1.550624
C	1.923167	0.810090	0.519819
C	1.884667	-0.623968	-1.419331
C	4.318433	-1.721436	0.956454
H	-5.371341	-2.608322	1.193461
H	-4.218141	-2.844398	-0.101337
H	-5.560373	-0.217086	0.695573
H	-5.792632	-1.087721	-0.803725
H	-3.011574	-2.688037	2.082684
H	-3.773440	-1.142119	2.400302
H	-3.475203	1.210024	-1.890795
H	2.467389	1.305693	1.312248
H	2.410036	-1.244316	-2.133013
H	3.802047	-2.566496	0.507351
H	5.361136	-1.980013	1.138415
H	3.840567	-1.438560	1.891358
H	-0.014413	-0.870227	-2.366729

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O6	1.451555
S1	C19	1.784541
S1	O5	1.452673
S1	C23	1.788201
O2	C14	1.297988
O2	H30	1.005148
O3	C15	1.212640
O4	C16	1.229337
O7	N9	1.202319
O8	N9	1.208762
N9	C18	1.456450
C10	C14	1.383352
C10	C16	1.450621
C10	C15	1.464933
C11	C12	1.519216
C11	H24	1.090224
C11	H25	1.092978
C11	C13	1.519117
C12	C14	1.491981
C12	H26	1.096312
C12	H27	1.091650
C13	H28	1.090047
C13	H29	1.096402
C13	C15	1.512458
C16	C17	1.502401
C17	C20	1.387195
C17	C18	1.388407
C18	C21	1.380894
C19	C21	1.383371
C19	C22	1.385134
C20	C22	1.384212
C20	H36	1.081683
C21	H31	1.081547
C22	H32	1.081751
C23	H33	1.087416
C23	H34	1.089588
C23	H35	1.087391

Total SCF energy

	Value	Units
Total Energy	-1520.85978318	Eh
Nuclear Repulsion	2171.44579678	Eh
Electronic Energy	-3692.30557996	Eh
One Electron Energy	-6399.40927927	Eh
Two Electron Energy	2707.10369932	Eh
Potential Energy	-3036.52906060	Eh
Kinetic Energy	1515.66927741	Eh
Virial Ratio	2.00342456
Dispersion correction	-0.019246640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.80778	10.56628	-2.24150
y	-15.37625	13.05583	-2.32042
z	3.20314	-3.08613	0.11701
μ [Debye]			8.20585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.85978318	Eh
Final Single Point Energy	-1520.87902982
Nuclear Repulsion	2171.44579678	Eh
Dispersion correction	-0.019246640	Eh

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