clomazone_CONF26_gas

Title:	clomazone_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369733
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
clomazone_CONF26_gas
Cl	0.778872	1.093351	1.699030
O	-1.281366	-0.240955	-1.555458
O	-1.882549	-1.105243	1.727580
N	-0.935757	-0.767922	-0.321627
C	-3.054545	0.095984	-0.072931
C	-2.295500	0.707581	-1.246304
C	-1.916454	-0.669427	0.601197
C	-3.641618	1.131124	0.870936
C	-4.118192	-0.903038	-0.531754
C	0.389473	-1.286741	-0.203245
C	1.437717	-0.261763	-0.550526
C	1.682887	0.854396	0.244407
C	2.188511	-0.406439	-1.710331
C	2.647698	1.788586	-0.097556
C	3.158116	0.516400	-2.067137
C	3.386560	1.616943	-1.257209
H	-2.895619	0.850968	-2.145095
H	-1.839650	1.664503	-0.960761
H	-4.072288	0.648904	1.747410
H	-2.883077	1.833271	1.218524
H	-4.430807	1.700954	0.377378
H	-4.947069	-0.380426	-1.012549
H	-3.719765	-1.625535	-1.245226
H	-4.518716	-1.456052	0.317738
H	0.514501	-2.163118	-0.846727
H	0.483716	-1.627174	0.829263
H	2.000772	-1.262271	-2.346933
H	2.819211	2.642326	0.543405
H	3.728710	0.378573	-2.975420
H	4.140223	2.346108	-1.522748

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	1.729240
O2	N4	1.385453
O2	C6	1.422591
O3	C7	1.208232
N4	C10	1.428083
N4	C7	1.350212
C5	C6	1.525452
C5	C8	1.518899
C5	C9	1.529676
C5	C7	1.528252
C6	H18	1.097740
C6	H17	1.090196
C8	H21	1.091387
C8	H20	1.090510
C8	H19	1.089137
C9	H24	1.089899
C9	H23	1.090774
C9	H22	1.091478
C10	H25	1.094412
C10	H26	1.091260
C10	C11	1.506652
C11	C13	1.389162
C11	C12	1.392062
C12	C14	1.385825
C13	C15	1.385307
C13	H27	1.083031
C14	C16	1.385703
C14	H28	1.081258
C15	C16	1.385411
C15	H29	1.081458
C16	H30	1.081758

Total SCF energy

	Value	Units
Total Energy	-1131.14063222	Eh
Nuclear Repulsion	1260.42349701	Eh
Electronic Energy	-2391.56412924	Eh
One Electron Energy	-4051.18171199	Eh
Two Electron Energy	1659.61758275	Eh
Potential Energy	-2258.75474775	Eh
Kinetic Energy	1127.61411553	Eh
Virial Ratio	2.00312741
Dispersion correction	-0.014874492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.11255	13.34875	0.23620
y	-0.54268	1.08506	0.54238
z	-8.72425	7.38410	-1.34015
μ [Debye]			3.72351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.14063222	Eh
Final Single Point Energy	-1131.15550672
Nuclear Repulsion	1260.42349701	Eh
Dispersion correction	-0.014874492	Eh

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