clomazone_CONF12_water

Title:	clomazone_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369711
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_water
Cl	1.760523	-1.571586	-0.979044
O	-1.224078	-1.815245	0.174469
O	-1.687756	1.530545	0.840159
N	-0.909665	-0.600421	0.764345
C	-2.756676	-0.204803	-0.553004
C	-1.994832	-1.456205	-0.976248
C	-1.748734	0.380854	0.422214
C	-3.022956	0.741745	-1.710691
C	-4.047151	-0.533803	0.198963
C	0.311627	-0.501108	1.527794
C	1.346059	0.372282	0.866621
C	2.047846	-0.014474	-0.272662
C	1.615545	1.633186	1.390629
C	2.985820	0.813173	-0.869411
C	2.550190	2.475653	0.808564
C	3.233803	2.064673	-0.325613
H	-2.630026	-2.304994	-1.226256
H	-1.322042	-1.243393	-1.815307
H	-2.100844	1.031195	-2.216420
H	-3.672112	0.263640	-2.445666
H	-3.523843	1.647798	-1.369294
H	-4.772745	-0.974441	-0.485901
H	-3.882040	-1.241250	1.012739
H	-4.490935	0.368128	0.621787
H	0.681437	-1.512491	1.691053
H	0.077760	-0.093853	2.512310
H	1.081382	1.953448	2.276532
H	3.518570	0.485134	-1.751626
H	2.738218	3.451002	1.236446
H	3.964069	2.712248	-0.791936

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	1.733819
O2	N4	1.386581
O2	C6	1.430776
O3	C7	1.224821
N4	C10	1.443701
N4	C7	1.335661
C5	C7	1.519866
C5	C8	1.518913
C5	C6	1.524975
C5	C9	1.529386
C6	H18	1.096337
C6	H17	1.089228
C8	H21	1.090125
C8	H19	1.090795
C8	H20	1.090952
C9	H22	1.090728
C9	H23	1.090859
C9	H24	1.090506
C10	C11	1.506655
C10	H25	1.089178
C10	H26	1.090790
C11	C12	1.392857
C11	C13	1.391792
C12	C14	1.385967
C13	H27	1.082923
C13	C15	1.386402
C14	C16	1.386890
C14	H28	1.081543
C15	H29	1.081547
C15	C16	1.386574
C16	H30	1.081711

Solvation input


CPCM Dielectric	-0.02917649Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1131.15095365	Eh
Nuclear Repulsion	1259.70582169	Eh
Electronic Energy	-2390.85677535	Eh
One Electron Energy	-4050.45400903	Eh
Two Electron Energy	1659.59723368	Eh
Potential Energy	-2258.72285829	Eh
Kinetic Energy	1127.57190463	Eh
Virial Ratio	2.00317412
Dispersion correction	-0.014922163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.60605	15.74528	0.13923
y	6.10598	-6.78853	-0.68255
z	-1.02842	0.47407	-0.55434
μ [Debye]			2.26284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15095365	Eh
Final Single Point Energy	-1131.16587582
CPCM Dielectric	-0.02917649	Eh
Nuclear Repulsion	1259.70582169	Eh
Dispersion correction	-0.014922163	Eh

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