butachlor_CONF639_gas

Title:	butachlor_CONF639_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368821
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_CONF639_gas
Cl	-3.201877	1.775419	0.117541
O	2.176169	1.028368	0.035023
O	-0.754849	2.521796	2.343728
N	-0.012878	0.947592	0.919630
C	-0.234938	-0.218123	0.133809
C	-0.211640	-1.472962	0.753717
C	-0.471566	-0.084779	-1.241358
C	0.082963	-1.657978	2.222019
C	-0.401137	1.259106	-1.918370
C	1.309637	1.604295	0.938982
C	-0.463704	-2.600914	-0.021434
C	-0.725473	-1.237302	-1.974948
C	3.804245	-0.591806	-0.603325
C	2.986164	-0.017263	0.532734
C	-0.727027	-2.484644	-1.372869
C	-0.985218	1.557268	1.645002
C	2.962444	-1.197689	-1.719977
C	-1.102302	-2.189669	3.025526
C	-1.303228	1.420294	-3.133997
C	-2.400188	1.015705	1.522796
C	3.809178	-1.900936	-2.769754
H	0.430559	-0.726023	2.667680
H	0.912982	-2.363641	2.319559
H	0.639204	1.437680	-2.206569
H	-0.645132	2.042963	-1.202760
H	1.704698	1.580138	1.963566
H	1.175741	2.651687	0.660741
H	-0.446105	-3.580435	0.441938
H	-0.922066	-1.165778	-3.036104
H	4.457553	-1.359991	-0.177142
H	4.465687	0.180767	-1.006857
H	2.378655	-0.813673	0.979348
H	3.646914	0.366800	1.322019
H	-0.924537	-3.369180	-1.964368
H	2.242482	-1.901788	-1.292458
H	2.366837	-0.416634	-2.195311
H	-1.943613	-1.497412	3.013962
H	-0.821356	-2.343623	4.067227
H	-1.459605	-3.142370	2.635459
H	-1.006223	0.783828	-3.967373
H	-1.264782	2.448647	-3.492068
H	-2.339793	1.192781	-2.886857
H	-2.458439	-0.059423	1.381015
H	-2.955034	1.303243	2.412139
H	3.189260	-2.319350	-3.562881
H	4.384864	-2.720760	-2.336149
H	4.518395	-1.214511	-3.235584

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	1.787348
O2	C14	1.413206
O2	C10	1.378300
O3	C16	1.213096
N4	C5	1.423277
N4	C10	1.476712
N4	C16	1.357687
C5	C6	1.399803
C5	C7	1.401734
C6	C8	1.508951
C6	C11	1.391643
C7	C12	1.389580
C7	C9	1.506430
C8	H22	1.089943
C8	H23	1.093803
C8	C18	1.527472
C9	H25	1.089065
C9	C19	1.522333
C9	H24	1.094192
C10	H26	1.098376
C10	H27	1.091960
C11	H28	1.083736
C11	C15	1.381750
C12	C15	1.385050
C12	H29	1.081581
C13	C14	1.513270
C13	H31	1.094172
C13	H30	1.094784
C13	C17	1.524019
C14	H33	1.098665
C14	H32	1.096722
C15	H34	1.082259
C16	C20	1.519988
C17	H35	1.094017
C17	C21	1.521035
C17	H36	1.091209
C18	H38	1.089850
C18	H37	1.089568
C18	H39	1.089705
C19	H41	1.089588
C19	H42	1.089636
C19	H40	1.089870
C20	H43	1.086000
C20	H44	1.086951
C21	H47	1.091405
C21	H46	1.091576
C21	H45	1.090146

Total SCF energy

	Value	Units
Total Energy	-1328.97142944	Eh
Nuclear Repulsion	2027.58141586	Eh
Electronic Energy	-3356.55284530	Eh
One Electron Energy	-5846.06440791	Eh
Two Electron Energy	2489.51156261	Eh
Potential Energy	-2653.28356594	Eh
Kinetic Energy	1324.31213650	Eh
Virial Ratio	2.00351827
Dispersion correction	-0.029912728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.47089	-21.87447	0.59643
y	-17.30851	15.75742	-1.55109
z	-8.16787	8.00852	-0.15935
μ [Debye]			4.24334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97142944	Eh
Final Single Point Energy	-1329.00134217
Nuclear Repulsion	2027.58141586	Eh
Dispersion correction	-0.029912728	Eh

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