clomazone_CONF21_gas

Title:	clomazone_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369735
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_CONF21_gas
Cl	1.812899	-0.374638	2.211038
O	-1.348458	-0.827693	-1.759130
O	-1.508643	-0.705107	1.670174
N	-0.948351	-1.235827	-0.483217
C	-2.863506	0.052858	-0.230936
C	-2.736046	-0.577366	-1.611507
C	-1.716480	-0.650227	0.484799
C	-2.527781	1.547140	-0.263988
C	-4.199036	-0.199487	0.443996
C	0.464481	-1.493723	-0.372453
C	1.313395	-0.248118	-0.464719
C	1.932049	0.335613	0.639225
C	1.487492	0.371091	-1.701833
C	2.682722	1.497380	0.516625
C	2.228363	1.532206	-1.836325
C	2.825404	2.098839	-0.720723
H	-3.300091	-1.517859	-1.667968
H	-3.041391	0.071336	-2.432746
H	-3.302972	2.094014	-0.803802
H	-2.471551	1.951232	0.746402
H	-1.573600	1.743204	-0.755758
H	-4.442250	-1.262150	0.474886
H	-4.183283	0.166752	1.469618
H	-5.003278	0.315113	-0.084304
H	0.738203	-2.197244	-1.160498
H	0.608709	-2.005662	0.576545
H	1.032005	-0.072871	-2.576924
H	3.152427	1.923448	1.392195
H	2.342759	1.990053	-2.809466
H	3.409410	3.005017	-0.810506

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	1.728945
O2	N4	1.398075
O2	C6	1.417694
O3	C7	1.204708
N4	C10	1.440442
N4	C7	1.367481
C5	C8	1.531889
C5	C9	1.517515
C5	C6	1.522959
C5	C7	1.523901
C6	H17	1.098117
C6	H18	1.090176
C8	H20	1.089651
C8	H21	1.091210
C8	H19	1.091509
C9	H22	1.090578
C9	H23	1.089165
C9	H24	1.091201
C10	H26	1.087879
C10	H25	1.091275
C10	C11	1.510199
C11	C13	1.394339
C11	C12	1.393617
C12	C14	1.388612
C13	C15	1.383895
C13	H27	1.081829
C14	C16	1.383163
C14	H28	1.081101
C15	C16	1.386398
C15	H29	1.081533
C16	H30	1.081796

Total SCF energy

	Value	Units
Total Energy	-1131.13911342	Eh
Nuclear Repulsion	1258.25176058	Eh
Electronic Energy	-2389.39087401	Eh
One Electron Energy	-4046.97755071	Eh
Two Electron Energy	1657.58667671	Eh
Potential Energy	-2258.74341446	Eh
Kinetic Energy	1127.60430103	Eh
Virial Ratio	2.00313480
Dispersion correction	-0.015092633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.33004	16.01902	-0.31103
y	6.17675	-5.67484	0.50191
z	-10.90270	9.53371	-1.36900
μ [Debye]			3.78958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.13911342	Eh
Final Single Point Energy	-1131.15420606
Nuclear Repulsion	1258.25176058	Eh
Dispersion correction	-0.015092633	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License