acetochlor_CONF208_water

Title:	acetochlor_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369120
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_CONF208_water
Cl	1.340222	-3.366981	-1.682096
O	-2.361346	-0.119305	1.193348
O	-1.169796	-2.147423	-0.953256
N	-0.446689	-0.170513	-0.134842
C	0.641102	0.674118	0.248004
C	1.101552	1.640782	-0.650545
C	1.207184	0.522566	1.521427
C	0.496676	1.842517	-2.013889
C	-1.788776	0.331443	-0.006745
C	2.153292	2.463566	-0.252102
C	2.255767	1.362985	1.878065
C	2.726319	2.327723	0.999347
C	0.721931	-0.518659	2.485669
C	-0.251239	-1.399280	-0.681003
C	-0.359568	3.105402	-2.087880
C	1.200048	-1.748164	-0.966474
C	-3.658995	0.414171	1.389084
C	-4.156968	0.016175	2.756941
H	1.303873	1.920054	-2.745555
H	-0.101221	0.979979	-2.309272
H	-2.385970	0.014879	-0.868866
H	-1.742655	1.424852	-0.017265
H	2.527082	3.213739	-0.938903
H	2.708385	1.258224	2.856289
H	3.545226	2.971736	1.292817
H	0.795863	-1.527725	2.074763
H	1.312822	-0.495116	3.399647
H	-0.319885	-0.363968	2.762213
H	0.229257	3.997280	-1.870657
H	-1.185596	3.072870	-1.376935
H	-0.784458	3.223466	-3.084944
H	1.803385	-1.729600	-0.060503
H	1.628089	-1.031318	-1.667461
H	-3.635638	1.508098	1.301789
H	-4.341280	0.047793	0.611272
H	-5.152496	0.428936	2.917817
H	-4.223797	-1.067054	2.862083
H	-3.506183	0.400799	3.543183

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	1.775481
O2	C9	1.404006
O2	C17	1.416616
O3	C14	1.215560
N4	C9	1.438599
N4	C14	1.358809
N4	C5	1.429427
C5	C7	1.401793
C5	C6	1.397800
C6	C10	1.393516
C6	C8	1.505084
C7	C13	1.499794
C7	C11	1.390331
C8	H19	1.092206
C8	C15	1.527582
C8	H20	1.090277
C9	H22	1.094432
C9	H21	1.095494
C10	C12	1.383090
C10	H23	1.083593
C11	H24	1.082940
C11	C12	1.387186
C12	H25	1.082352
C13	H26	1.092027
C13	H27	1.088606
C13	H28	1.088938
C14	C16	1.519687
C15	H29	1.090572
C15	H31	1.090233
C15	H30	1.090332
C16	H33	1.090170
C16	H32	1.088643
C17	H34	1.097653
C17	H35	1.097605
C17	C18	1.509109
C18	H37	1.090370
C18	H36	1.089646
C18	H38	1.090703

Solvation input


CPCM Dielectric	-0.03707812Eh
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	-1211.04116091	Eh
Nuclear Repulsion	1520.76679796	Eh
Electronic Energy	-2731.80795887	Eh
One Electron Energy	-4677.19041283	Eh
Two Electron Energy	1945.38245396	Eh
Potential Energy	-2417.98453822	Eh
Kinetic Energy	1206.94337731	Eh
Virial Ratio	2.00339517
Dispersion correction	-0.019461349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.70704	13.34056	0.63352
y	22.06288	-19.06873	2.99415
z	9.98098	-9.48962	0.49136
μ [Debye]			7.87864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04116091	Eh
Final Single Point Energy	-1211.06062226
CPCM Dielectric	-0.03707812	Eh
Nuclear Repulsion	1520.76679796	Eh
Dispersion correction	-0.019461349	Eh

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