butachlor_CONF1321_gas

Title:	butachlor_CONF1321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368928
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_CONF1321_gas
Cl	-2.050897	2.732804	0.679894
O	1.902160	0.214095	-0.384620
O	0.570233	1.457108	2.184516
N	-0.062806	-0.190262	0.768359
C	-1.090772	-0.885583	0.064973
C	-1.639277	-2.030899	0.658711
C	-1.525569	-0.434962	-1.185379
C	-1.179562	-2.548213	1.997306
C	-0.907229	0.725789	-1.917206
C	1.306928	-0.590444	0.585552
C	-2.664551	-2.696602	0.000257
C	-2.565574	-1.126474	-1.803393
C	3.822913	1.130437	-1.434899
C	3.306889	0.166186	-0.384435
C	-3.136472	-2.240720	-1.219335
C	-0.306458	0.881314	1.586583
C	5.344809	1.239598	-1.460808
C	-2.010399	-2.019000	3.163827
C	-0.068058	0.260895	-3.105531
C	-1.755344	1.324233	1.733762
C	6.060681	-0.047104	-1.853588
H	-0.128329	-2.314898	2.169798
H	-1.246260	-3.638333	1.984647
H	-0.287184	1.327876	-1.258905
H	-1.706746	1.382085	-2.268447
H	1.311633	-1.645449	0.283317
H	1.835153	-0.503322	1.542194
H	-3.097669	-3.581628	0.451323
H	-2.928275	-0.778612	-2.763400
H	3.392014	2.114631	-1.235141
H	3.456819	0.822501	-2.419173
H	3.661011	-0.854794	-0.587861
H	3.698956	0.449088	0.604320
H	-3.943707	-2.761449	-1.717574
H	5.620761	2.028378	-2.164345
H	5.703440	1.576359	-0.483414
H	-1.902846	-0.941217	3.283540
H	-1.697932	-2.479343	4.101205
H	-3.070182	-2.232114	3.022840
H	0.752317	-0.373502	-2.774658
H	0.362391	1.117240	-3.625422
H	-0.661490	-0.302579	-3.826682
H	-2.489083	0.565372	1.477750
H	-1.906206	1.648440	2.761163
H	5.916005	-0.841537	-1.120670
H	7.135028	0.113184	-1.943679
H	5.702730	-0.419487	-2.815115

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	1.783833
O2	C14	1.405546
O2	C10	1.393850
O3	C16	1.207332
N4	C10	1.438657
N4	C5	1.426512
N4	C16	1.370085
C5	C7	1.398388
C5	C6	1.401831
C6	C8	1.506913
C6	C11	1.388492
C7	C9	1.505077
C7	C12	1.393464
C8	H23	1.092232
C8	C18	1.526803
C8	H22	1.090541
C9	H24	1.086428
C9	H25	1.092393
C9	C19	1.527236
C10	H27	1.096255
C10	H26	1.097453
C11	H28	1.083662
C11	C15	1.384898
C12	C15	1.381518
C12	H29	1.083593
C13	C14	1.516422
C13	H30	1.092801
C13	H31	1.094370
C13	C17	1.526026
C14	H33	1.100630
C14	H32	1.099629
C15	H34	1.082141
C16	C20	1.522205
C17	H35	1.092377
C17	H36	1.094223
C17	C21	1.523926
C18	H37	1.089732
C18	H38	1.090059
C18	H39	1.090154
C19	H41	1.090367
C19	H40	1.088555
C19	H42	1.090744
C20	H44	1.087852
C20	H43	1.086179
C21	H45	1.090515
C21	H46	1.089968
C21	H47	1.091482

Total SCF energy

	Value	Units
Total Energy	-1328.97457188	Eh
Nuclear Repulsion	1948.78204673	Eh
Electronic Energy	-3277.75661861	Eh
One Electron Energy	-5688.76063727	Eh
Two Electron Energy	2411.00401866	Eh
Potential Energy	-2653.28849492	Eh
Kinetic Energy	1324.31392304	Eh
Virial Ratio	2.00351929
Dispersion correction	-0.026098158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.70389	-24.83361	-0.12973
y	-13.78002	12.31459	-1.46542
z	-9.57836	9.30689	-0.27147
μ [Debye]			3.80251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97457188	Eh
Final Single Point Energy	-1329.00067004
Nuclear Repulsion	1948.78204673	Eh
Dispersion correction	-0.026098158	Eh

Report data

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