acetochlor_CONF60_gas

Title:	acetochlor_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369166
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_CONF60_gas
Cl	0.765779	-2.595650	-2.519999
O	-2.348748	0.501292	1.240878
O	-1.058150	-2.351593	-0.254056
N	-0.229127	-0.430016	0.615241
C	0.839628	0.512679	0.678786
C	0.801115	1.679522	-0.090112
C	1.909220	0.239896	1.540813
C	-0.342461	2.021741	-1.008562
C	-1.294440	-0.321780	1.603839
C	1.883543	2.551620	-0.007348
C	2.966066	1.139350	1.597124
C	2.958637	2.286200	0.820857
C	1.924333	-0.997465	2.393274
C	-0.185668	-1.520631	-0.214845
C	-0.226709	1.409462	-2.403799
C	1.080832	-1.650574	-1.058644
C	-3.273975	-0.052325	0.323907
C	-4.434586	0.906708	0.187879
H	-1.287008	1.733707	-0.552093
H	-0.376625	3.108846	-1.108156
H	-0.860700	0.126221	2.498434
H	-1.637020	-1.333549	1.842080
H	1.873077	3.458587	-0.599794
H	3.800788	0.938907	2.257137
H	3.787999	2.979274	0.871422
H	1.929874	-1.914853	1.803091
H	2.809861	-1.018477	3.025582
H	1.057190	-1.054854	3.051744
H	-0.332287	0.325084	-2.395813
H	0.732131	1.647210	-2.866056
H	-1.011262	1.797716	-3.053381
H	1.841308	-2.172309	-0.474201
H	1.499874	-0.693797	-1.356541
H	-2.809317	-0.219593	-0.654663
H	-3.621110	-1.030847	0.677806
H	-4.940885	1.056979	1.141206
H	-4.104019	1.879533	-0.177571
H	-5.161445	0.512918	-0.522493

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	1.768611
O2	C9	1.385913
O2	C17	1.415405
O3	C14	1.205512
N4	C14	1.371267
N4	C9	1.457372
N4	C5	1.426516
C5	C6	1.397931
C5	C7	1.400546
C6	C10	1.392500
C6	C8	1.506131
C7	C13	1.502658
C7	C11	1.388925
C8	H19	1.087886
C8	C15	1.528061
C8	H20	1.092192
C9	H21	1.090475
C9	H22	1.094439
C10	C12	1.382823
C10	H23	1.083370
C11	C12	1.384886
C11	H24	1.082846
C12	H25	1.082012
C13	H26	1.090847
C13	H28	1.090327
C13	H27	1.088308
C14	C16	1.527385
C15	H31	1.090056
C15	H29	1.089535
C15	H30	1.090679
C16	H33	1.086168
C16	H32	1.091836
C17	H34	1.096123
C17	H35	1.096929
C17	C18	1.511710
C18	H37	1.090512
C18	H36	1.089841
C18	H38	1.089965

Total SCF energy

	Value	Units
Total Energy	-1211.02670179	Eh
Nuclear Repulsion	1553.61298777	Eh
Electronic Energy	-2764.63968956	Eh
One Electron Energy	-4742.52411743	Eh
Two Electron Energy	1977.88442788	Eh
Potential Energy	-2418.01601516	Eh
Kinetic Energy	1206.98931337	Eh
Virial Ratio	2.00334501
Dispersion correction	-0.021643294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.62542	9.39081	0.76539
y	14.17771	-13.12021	1.05750
z	7.18590	-6.45679	0.72911
μ [Debye]			3.80059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02670179	Eh
Final Single Point Energy	-1211.04834508
Nuclear Repulsion	1553.61298777	Eh
Dispersion correction	-0.021643294	Eh

Report data

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