butachlor_CONF21_gas

Title:	butachlor_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368895
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
butachlor_CONF21_gas
Cl	-2.250224	2.574180	0.940918
O	1.944046	-0.765578	-1.042115
O	1.156470	2.157130	0.688594
N	0.028719	0.418665	-0.236479
C	-1.097002	-0.459454	-0.224671
C	-1.123391	-1.555100	0.647418
C	-2.156579	-0.212608	-1.106907
C	0.002604	-1.895527	1.587418
C	-2.164635	0.932296	-2.085760
C	1.018615	0.240182	-1.289079
C	-2.239391	-2.384697	0.636874
C	-3.248005	-1.073907	-1.089467
C	4.009737	0.494801	-0.567186
C	2.955702	-0.492329	-0.089868
C	-3.296482	-2.149892	-0.222659
C	0.188755	1.429156	0.669990
C	5.044453	0.801854	0.512539
C	0.782268	-3.125322	1.126250
C	-2.055701	0.467578	-3.537126
C	-0.927841	1.630715	1.682690
C	5.863772	-0.402316	0.962453
H	-0.411748	-2.082278	2.581963
H	0.690037	-1.058583	1.699364
H	-1.368797	1.641719	-1.864217
H	-3.095190	1.489686	-1.957474
H	1.485120	1.209583	-1.475111
H	0.489516	-0.066295	-2.190440
H	-2.275683	-3.227816	1.316829
H	-4.079527	-0.885289	-1.758121
H	3.534537	1.434536	-0.856464
H	4.503349	0.096180	-1.458652
H	3.412846	-1.462267	0.113167
H	2.530036	-0.140563	0.857456
H	-4.159071	-2.803181	-0.214517
H	5.721343	1.571069	0.133422
H	4.539399	1.249520	1.373799
H	0.144862	-4.009109	1.090928
H	1.606958	-3.337989	1.806991
H	1.191116	-2.968805	0.130250
H	-2.880729	-0.189559	-3.812051
H	-1.132609	-0.084018	-3.717217
H	-2.071442	1.319549	-4.216667
H	-1.355839	0.704173	2.057001
H	-0.532517	2.213799	2.509928
H	5.254983	-1.151271	1.470928
H	6.648366	-0.103992	1.657906
H	6.346024	-0.892258	0.114268

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	C20	1.785791
O2	C14	1.415940
O2	C10	1.388873
O3	C16	1.211101
N4	C5	1.427754
N4	C16	1.366890
N4	C10	1.455925
C5	C7	1.400706
C5	C6	1.400598
C6	C8	1.505774
C6	C11	1.390611
C7	C12	1.390450
C7	C9	1.506328
C8	H22	1.093473
C8	H23	1.088839
C8	C18	1.527399
C9	H24	1.088908
C9	H25	1.092279
C9	C19	1.527839
C10	H26	1.091775
C10	H27	1.089186
C11	H28	1.083746
C11	C15	1.382524
C12	H29	1.083561
C12	C15	1.382552
C13	C17	1.526671
C13	H30	1.092062
C13	H31	1.094195
C13	C14	1.520937
C14	H33	1.096519
C14	H32	1.091322
C15	H34	1.082087
C16	C20	1.520846
C17	H36	1.094191
C17	H35	1.092521
C17	C21	1.524379
C18	H37	1.090236
C18	H38	1.090298
C18	H39	1.087966
C19	H40	1.089993
C19	H42	1.089898
C19	H41	1.090316
C20	H44	1.086550
C20	H43	1.087093
C21	H46	1.090064
C21	H45	1.090919
C21	H47	1.091800

Total SCF energy

	Value	Units
Total Energy	-1328.97572391	Eh
Nuclear Repulsion	1980.69859460	Eh
Electronic Energy	-3309.67431851	Eh
One Electron Energy	-5752.44312629	Eh
Two Electron Energy	2442.76880778	Eh
Potential Energy	-2653.27922226	Eh
Kinetic Energy	1324.30349835	Eh
Virial Ratio	2.00352806
Dispersion correction	-0.027672713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.24615	-25.58553	-0.33938
y	-15.33520	14.50198	-0.83323
z	-4.93068	5.00053	0.06985
μ [Debye]			2.29372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97572391	Eh
Final Single Point Energy	-1329.00339662
Nuclear Repulsion	1980.6985946	Eh
Dispersion correction	-0.027672713	Eh

Report data

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