acetochlor_CONF10_octanol

Title:	acetochlor_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369158
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF10_octanol
Cl	1.497930	-1.757650	-2.324082
O	-2.504583	0.465103	1.178672
O	-1.594534	-2.082981	-1.041453
N	-0.633657	-0.243588	-0.129972
C	0.548648	0.445455	0.283353
C	1.160256	1.338209	-0.602513
C	1.051971	0.232071	1.574854
C	0.623833	1.640137	-1.977512
C	-1.891017	0.489315	-0.070233
C	2.312408	1.999778	-0.179948
C	2.205285	0.909789	1.953001
C	2.834404	1.786860	1.082043
C	0.386272	-0.702488	2.541585
C	-0.601074	-1.499253	-0.646882
C	0.079765	3.062565	-2.091131
C	0.753556	-2.178484	-0.749919
C	-3.186136	-0.735963	1.502569
C	-3.947967	-0.523984	2.788501
H	1.430529	1.511393	-2.702976
H	-0.151531	0.930294	-2.263808
H	-2.552031	0.113495	-0.855931
H	-1.674344	1.535712	-0.278705
H	2.807387	2.685263	-0.857978
H	2.614494	0.747695	2.942667
H	3.734711	2.302831	1.390827
H	0.998453	-0.827819	3.433763
H	-0.582683	-0.319004	2.861355
H	0.216842	-1.696068	2.123421
H	-0.736979	3.241404	-1.390636
H	-0.301269	3.246716	-3.096635
H	0.852670	3.805921	-1.891699
H	0.603977	-3.255130	-0.734999
H	1.458856	-1.905752	0.029327
H	-3.875936	-1.007325	0.693887
H	-2.482966	-1.567479	1.622920
H	-3.280448	-0.278913	3.616248
H	-4.684362	0.275125	2.693212
H	-4.480592	-1.437903	3.053124

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	C16	1.791419
O2	C9	1.391694
O2	C17	1.418444
O3	C14	1.217944
N4	C9	1.456595
N4	C14	1.358290
N4	C5	1.429497
C5	C7	1.402441
C5	C6	1.398511
C6	C10	1.394162
C6	C8	1.506497
C7	C11	1.390119
C7	C13	1.500375
C8	H19	1.092534
C8	H20	1.089510
C8	C15	1.527161
C9	H21	1.093390
C9	H22	1.088740
C10	C12	1.382185
C10	H23	1.083798
C11	C12	1.386943
C11	H24	1.083128
C12	H25	1.082648
C13	H28	1.091224
C13	H26	1.089245
C13	H27	1.090040
C14	C16	1.518879
C15	H30	1.090934
C15	H29	1.090755
C15	H31	1.090749
C16	H33	1.085843
C16	H32	1.087089
C17	H35	1.095605
C17	H34	1.097009
C17	C18	1.509617
C18	H36	1.091241
C18	H38	1.090396
C18	H37	1.090840

Solvation input


CPCM Dielectric	-0.02388995Eh
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	-1211.04923375	Eh
Nuclear Repulsion	1559.68517296	Eh
Electronic Energy	-2770.73440671	Eh
One Electron Energy	-4755.01617871	Eh
Two Electron Energy	1984.28177200	Eh
Potential Energy	-2417.98007075	Eh
Kinetic Energy	1206.93083700	Eh
Virial Ratio	2.00341229
Dispersion correction	-0.021649238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.30800	12.06742	0.75942
y	10.46465	-9.84829	0.61636
z	13.29283	-12.22224	1.07060
μ [Debye]			3.68586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04923375	Eh
Final Single Point Energy	-1211.07088299
CPCM Dielectric	-0.02388995	Eh
Nuclear Repulsion	1559.68517296	Eh
Dispersion correction	-0.021649238	Eh

Report data

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