clomazone_CONF27_gas

Title:	clomazone_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369732
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_CONF27_gas
Cl	1.112227	-1.278176	-1.335535
O	-1.563809	1.258332	0.475027
O	-1.697843	-2.183882	0.333497
N	-1.076551	-0.018467	0.702505
C	-3.008055	-0.284866	-0.522080
C	-2.398214	1.106584	-0.666800
C	-1.869473	-0.994355	0.209765
C	-4.244923	-0.283812	0.377379
C	-3.294663	-0.958214	-1.853046
C	0.193876	-0.104404	1.349093
C	1.273992	0.620580	0.588622
C	1.752738	0.168202	-0.638023
C	1.816896	1.791624	1.102507
C	2.747862	0.848967	-1.321358
C	2.811587	2.485424	0.432699
C	3.278100	2.009905	-0.782101
H	-1.797382	1.178190	-1.582800
H	-3.125030	1.919070	-0.652222
H	-4.550767	-1.303873	0.609478
H	-4.062464	0.234902	1.319376
H	-5.078928	0.211474	-0.122777
H	-4.088197	-0.434542	-2.388912
H	-2.410309	-0.978455	-2.491111
H	-3.615080	-1.987830	-1.699652
H	0.410010	-1.170276	1.438543
H	0.131919	0.300276	2.363865
H	1.445465	2.165386	2.048755
H	3.105247	0.469159	-2.268555
H	3.217418	3.393891	0.856446
H	4.055274	2.539937	-1.316196

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	1.728811
O2	N4	1.385418
O2	C6	1.422332
O3	C7	1.208197
N4	C10	1.428092
N4	C7	1.350509
C5	C6	1.526101
C5	C8	1.529336
C5	C7	1.528182
C5	C9	1.518885
C6	H17	1.097808
C6	H18	1.090233
C8	H21	1.091343
C8	H20	1.090740
C8	H19	1.089924
C9	H24	1.089177
C9	H23	1.090696
C9	H22	1.091367
C10	C11	1.506841
C10	H25	1.091237
C10	H26	1.094243
C11	C12	1.392301
C11	C13	1.389304
C12	C14	1.385879
C13	H27	1.083072
C13	C15	1.385428
C14	C16	1.385542
C14	H28	1.081277
C15	H29	1.081468
C15	C16	1.385457
C16	H30	1.081754

Total SCF energy

	Value	Units
Total Energy	-1131.14086918	Eh
Nuclear Repulsion	1261.49077050	Eh
Electronic Energy	-2392.63163968	Eh
One Electron Energy	-4053.32759401	Eh
Two Electron Energy	1660.69595433	Eh
Potential Energy	-2258.75651821	Eh
Kinetic Energy	1127.61564903	Eh
Virial Ratio	2.00312626
Dispersion correction	-0.014900190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.15392	14.23594	0.08202
y	6.69287	-5.23985	1.45302
z	0.58994	-0.74491	-0.15497
μ [Debye]			3.72008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.14086918	Eh
Final Single Point Energy	-1131.15576937
Nuclear Repulsion	1261.4907705	Eh
Dispersion correction	-0.014900190	Eh

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