acetochlor_CONF193_gas

Title:	acetochlor_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369189
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_CONF193_gas
Cl	-0.158455	-2.923636	1.839949
O	-2.394602	-0.112291	-0.305243
O	1.314784	-1.720881	-1.074339
N	-0.087686	-0.240023	-0.101861
C	0.735079	0.859220	-0.502930
C	1.613799	1.394568	0.444387
C	0.644950	1.363326	-1.799245
C	1.707585	0.772919	1.817310
C	-1.317045	0.037842	0.579131
C	2.388509	2.487056	0.074233
C	1.437863	2.458256	-2.129237
C	2.297275	3.017808	-1.202182
C	-0.244016	0.738362	-2.831893
C	0.322718	-1.504908	-0.422594
C	2.769532	1.360297	2.733705
C	-0.512760	-2.661953	0.102691
C	-3.641761	0.164904	0.285127
C	-4.728191	-0.070412	-0.738997
H	0.737385	0.846265	2.319060
H	1.891717	-0.298759	1.707632
H	-1.261321	1.066121	0.957004
H	-1.440799	-0.621666	1.447834
H	3.078576	2.928206	0.780234
H	1.381328	2.869710	-3.129394
H	2.906512	3.869402	-1.475905
H	-0.322545	1.378354	-3.709847
H	0.165687	-0.218478	-3.159316
H	-1.248475	0.554998	-2.456301
H	2.591864	2.414831	2.947671
H	3.768148	1.266732	2.306265
H	2.772541	0.832143	3.686557
H	-0.214807	-3.560755	-0.429598
H	-1.584083	-2.511830	-0.008523
H	-3.805400	-0.476090	1.163932
H	-3.677075	1.203940	0.642865
H	-5.704846	0.142671	-0.305465
H	-4.596811	0.575310	-1.606825
H	-4.730804	-1.104989	-1.081192

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	1.792226
O2	C9	1.402065
O2	C17	1.407402
O3	C14	1.206487
N4	C9	1.432579
N4	C5	1.430431
N4	C14	1.367931
C5	C7	1.393800
C5	C6	1.398626
C6	C10	1.389503
C6	C8	1.510020
C7	C11	1.391574
C7	C13	1.499067
C8	C15	1.520699
C8	H19	1.094724
C8	H20	1.092899
C9	H21	1.096928
C9	H22	1.097684
C10	H23	1.081315
C10	C12	1.385372
C11	C12	1.382432
C11	H24	1.082961
C12	H25	1.082269
C13	H27	1.091149
C13	H26	1.089293
C13	H28	1.087947
C14	C16	1.520757
C15	H31	1.089441
C15	H30	1.090272
C15	H29	1.090591
C16	H33	1.087492
C16	H32	1.086256
C17	C18	1.511467
C17	H35	1.099463
C17	H34	1.099977
C18	H36	1.089591
C18	H37	1.089653
C18	H38	1.089704

Total SCF energy

	Value	Units
Total Energy	-1211.02646879	Eh
Nuclear Repulsion	1532.19318920	Eh
Electronic Energy	-2743.21965800	Eh
One Electron Energy	-4699.94524312	Eh
Two Electron Energy	1956.72558512	Eh
Potential Energy	-2418.00947731	Eh
Kinetic Energy	1206.98300851	Eh
Virial Ratio	2.00335006
Dispersion correction	-0.019512093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.05507	7.67993	-1.37513
y	14.36049	-13.67137	0.68913
z	-1.87958	2.34321	0.46364
μ [Debye]			4.08340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02646879	Eh
Final Single Point Energy	-1211.04598089
Nuclear Repulsion	1532.1931892	Eh
Dispersion correction	-0.019512093	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License