butachlor_CONF1343_gas

Title:	butachlor_CONF1343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368925
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_CONF1343_gas
Cl	-3.162400	1.855476	0.755908
O	2.297296	0.473922	0.328233
O	-0.073374	2.390876	2.019039
N	0.019463	0.852667	0.352330
C	-0.487765	-0.335300	-0.253776
C	-0.271674	-1.574323	0.361922
C	-1.141574	-0.233557	-1.490504
C	0.430810	-1.740677	1.686851
C	-1.335622	1.094979	-2.178774
C	1.289319	1.326049	-0.123324
C	-0.735175	-2.716736	-0.283370
C	-1.582386	-1.403584	-2.097919
C	4.520350	-0.355645	0.124150
C	3.559801	0.766469	-0.214308
C	-1.382049	-2.636064	-1.501589
C	-0.577949	1.474186	1.416215
C	4.072309	-1.735911	-0.351132
C	-0.473248	-2.296555	2.786132
C	-2.673218	1.253507	-2.892036
C	-1.975018	0.996493	1.780180
C	3.774950	-1.814039	-1.842264
H	0.882707	-0.808431	2.016383
H	1.267684	-2.428601	1.539646
H	-0.525314	1.237428	-2.902269
H	-1.235074	1.902593	-1.455121
H	1.434746	2.352389	0.225732
H	1.268967	1.336250	-1.222624
H	-0.571577	-3.685543	0.173555
H	-2.088157	-1.354865	-3.053024
H	4.683776	-0.377131	1.204751
H	5.486093	-0.106365	-0.326595
H	3.942867	1.719080	0.178919
H	3.491532	0.884539	-1.306409
H	-1.727888	-3.536407	-1.992460
H	4.857711	-2.453269	-0.099832
H	3.188919	-2.047470	0.209421
H	0.089822	-2.434710	3.709196
H	-0.900860	-3.261757	2.514558
H	-1.303661	-1.626414	3.010095
H	-3.502042	1.073071	-2.208593
H	-2.781720	0.577896	-3.740153
H	-2.772582	2.267677	-3.278098
H	-2.138234	-0.067432	1.637903
H	-2.173012	1.268319	2.813438
H	3.590829	-2.843646	-2.148706
H	4.609236	-1.439160	-2.439093
H	2.886955	-1.240141	-2.109496

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	1.787977
O2	C10	1.395006
O2	C14	1.404939
O3	C16	1.207606
N4	C10	1.436270
N4	C16	1.369320
N4	C5	1.426853
C5	C6	1.400342
C5	C7	1.402610
C6	C8	1.508839
C6	C11	1.391525
C7	C12	1.390047
C7	C9	1.508767
C8	H22	1.087145
C8	H23	1.093283
C8	C18	1.527986
C9	H25	1.089047
C9	C19	1.524151
C9	H24	1.095598
C10	H27	1.099536
C10	H26	1.093784
C11	H28	1.083574
C11	C15	1.381670
C12	C15	1.383745
C12	H29	1.081852
C13	H30	1.093100
C13	C14	1.515371
C13	H31	1.094519
C13	C17	1.527013
C14	H33	1.100584
C14	H32	1.099470
C15	H34	1.082209
C16	C20	1.520678
C17	H35	1.092982
C17	C21	1.522498
C17	H36	1.091635
C18	H39	1.090337
C18	H38	1.090055
C18	H37	1.090038
C19	H42	1.089705
C19	H40	1.089312
C19	H41	1.089736
C20	H43	1.085734
C20	H44	1.086606
C21	H46	1.092141
C21	H47	1.090554
C21	H45	1.089907

Total SCF energy

	Value	Units
Total Energy	-1328.97416536	Eh
Nuclear Repulsion	1993.85622925	Eh
Electronic Energy	-3322.83039461	Eh
One Electron Energy	-5778.71389833	Eh
Two Electron Energy	2455.88350372	Eh
Potential Energy	-2653.28400598	Eh
Kinetic Energy	1324.30984062	Eh
Virial Ratio	2.00352208
Dispersion correction	-0.027465240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.70500	-22.27116	0.43384
y	-15.79322	14.70383	-1.08939
z	-9.41027	8.63466	-0.77561
μ [Debye]			3.57352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97416536	Eh
Final Single Point Energy	-1329.0016306
Nuclear Repulsion	1993.85622925	Eh
Dispersion correction	-0.027465240	Eh

Report data

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