pretilachlor_CONF178_gas

Title:	pretilachlor_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366609
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF178_gas
Cl	-1.894651	-1.402584	2.880005
O	2.932075	0.097441	-1.876543
O	0.845825	-2.306471	0.991769
N	-0.099848	-0.407444	0.220332
C	-1.248477	0.422931	0.065958
C	-2.116082	0.227707	-1.015879
C	-1.480624	1.435259	1.006208
C	1.206106	0.119116	-0.160068
C	-1.897766	-0.827148	-2.070085
C	-0.558121	1.706205	2.164971
C	1.728861	-0.485349	-1.463576
C	-3.237507	1.044687	-1.121363
C	-2.607720	2.233979	0.856044
C	-0.143909	-1.628746	0.821428
C	-3.485634	2.040411	-0.195064
C	-1.622764	-0.228559	-3.448332
C	0.233171	3.001735	1.993699
C	4.074855	-0.317360	-1.168875
C	-1.501793	-2.123656	1.293816
C	5.311750	0.120997	-1.928518
C	6.588478	-0.260339	-1.193136
H	1.108982	1.197357	-0.284604
H	1.911818	-0.057028	0.654471
H	-2.787366	-1.460913	-2.129364
H	-1.075858	-1.487641	-1.795854
H	-1.157196	1.770472	3.076130
H	0.126869	0.874857	2.324616
H	1.828496	-1.572359	-1.353385
H	1.006088	-0.297300	-2.260192
H	-3.928344	0.891970	-1.942064
H	-2.806584	3.008754	1.587134
H	-4.367202	2.660870	-0.288593
H	-1.446252	-1.013934	-4.183186
H	-0.745988	0.418795	-3.431714
H	-2.461333	0.371584	-3.800897
H	-0.426341	3.863497	1.889321
H	0.870670	2.971790	1.110045
H	0.873740	3.178274	2.857967
H	4.099147	0.109394	-0.155781
H	4.079017	-1.410696	-1.045654
H	-1.439825	-3.200207	1.428976
H	-2.317489	-1.886236	0.615245
H	5.301233	-0.331181	-2.922910
H	5.276315	1.202997	-2.077407
H	6.665345	-1.340056	-1.055853
H	6.633959	0.200102	-0.204851
H	7.471562	0.062060	-1.743765

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	C19	1.786135
O2	C18	1.406698
O2	C11	1.399253
O3	C14	1.211569
N4	C14	1.361924
N4	C8	1.458590
N4	C5	1.425729
C5	C7	1.400989
C5	C6	1.400436
C6	C9	1.507226
C6	C12	1.391466
C7	C13	1.389550
C7	C10	1.505708
C8	H22	1.089746
C8	H23	1.092030
C8	C11	1.528981
C9	H25	1.089489
C9	C16	1.527580
C9	H24	1.093874
C10	H26	1.092352
C10	C17	1.527703
C10	H27	1.088962
C11	H28	1.097114
C11	H29	1.091953
C12	C15	1.382412
C12	H30	1.083572
C13	H31	1.083659
C13	C15	1.383123
C14	C19	1.520505
C15	H32	1.082072
C16	H34	1.089991
C16	H33	1.089945
C16	H35	1.089803
C17	H37	1.090021
C17	H38	1.090162
C17	H36	1.090176
C18	H40	1.100266
C18	C20	1.516286
C18	H39	1.099577
C19	H41	1.086771
C19	H42	1.087284
C20	H44	1.092771
C20	C21	1.521919
C20	H43	1.092424
C21	H47	1.089482
C21	H45	1.091121
C21	H46	1.091229

Total SCF energy

	Value	Units
Total Energy	-1328.97130605	Eh
Nuclear Repulsion	1934.44901205	Eh
Electronic Energy	-3263.42031811	Eh
One Electron Energy	-5659.84431308	Eh
Two Electron Energy	2396.42399497	Eh
Potential Energy	-2653.27235486	Eh
Kinetic Energy	1324.30104881	Eh
Virial Ratio	2.00352658
Dispersion correction	-0.025760102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.12487	-23.77328	-0.64841
y	10.33890	-9.71230	0.62661
z	-18.73794	18.16218	-0.57576
μ [Debye]			2.71933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97130605	Eh
Final Single Point Energy	-1328.99706615
Nuclear Repulsion	1934.44901205	Eh
Dispersion correction	-0.025760102	Eh

Report data

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