clomazone_CONF12_octanol

Title:	clomazone_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369728
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_CONF12_octanol
Cl	1.788911	-1.479897	-1.047257
O	-1.224514	-1.798269	0.113579
O	-1.678844	1.565936	0.679572
N	-0.860894	-0.549327	0.592852
C	-2.810928	-0.227327	-0.584753
C	-2.075506	-1.499579	-0.993847
C	-1.744191	0.409129	0.293897
C	-3.170305	0.657800	-1.765163
C	-4.039174	-0.522628	0.277999
C	0.299190	-0.455874	1.441271
C	1.378291	0.412722	0.849247
C	2.108364	0.040461	-0.276833
C	1.669705	1.643390	1.428481
C	3.099179	0.852222	-0.805689
C	2.657377	2.469446	0.914500
C	3.371868	2.072379	-0.205312
H	-2.722733	-2.361546	-1.153204
H	-1.466842	-1.332117	-1.890585
H	-2.294447	0.908722	-2.365353
H	-3.886860	0.152036	-2.414473
H	-3.628968	1.589002	-1.431481
H	-4.814387	-0.997435	-0.325599
H	-3.807874	-1.190373	1.109915
H	-4.455588	0.396591	0.692142
H	0.659575	-1.468785	1.621066
H	0.004743	-0.050474	2.411436
H	1.108936	1.954888	2.301238
H	3.654302	0.535966	-1.678744
H	2.863621	3.421742	1.384771
H	4.144457	2.707729	-0.618014

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	1.734097
O2	N4	1.386282
O2	C6	1.428214
O3	C7	1.221154
N4	C10	1.440258
N4	C7	1.337246
C5	C7	1.521522
C5	C8	1.518542
C5	C6	1.525395
C5	C9	1.529749
C6	H18	1.096656
C6	H17	1.089626
C8	H21	1.090345
C8	H19	1.091017
C8	H20	1.091262
C9	H22	1.091205
C9	H23	1.091544
C9	H24	1.090816
C10	C11	1.506456
C10	H25	1.090042
C10	H26	1.091910
C11	C12	1.392710
C11	C13	1.391035
C12	C14	1.385770
C13	H27	1.083142
C13	C15	1.386377
C14	C16	1.386937
C14	H28	1.081852
C15	H29	1.081924
C15	C16	1.386412
C16	H30	1.082075

Solvation input


CPCM Dielectric	-0.02388291Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1131.15878633	Eh
Nuclear Repulsion	1254.77680177	Eh
Electronic Energy	-2385.93558810	Eh
One Electron Energy	-4040.53984535	Eh
Two Electron Energy	1654.60425725	Eh
Potential Energy	-2258.72971580	Eh
Kinetic Energy	1127.57092947	Eh
Virial Ratio	2.00318193
Dispersion correction	-0.014663722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14062	16.17775	0.03713
y	5.45353	-6.14101	-0.68748
z	-0.21726	-0.11353	-0.33079
μ [Debye]			1.94149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15878633	Eh
Final Single Point Energy	-1131.17345005
CPCM Dielectric	-0.02388291	Eh
Nuclear Repulsion	1254.77680177	Eh
Dispersion correction	-0.014663722	Eh

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