butachlor_CONF1170_gas

Title:	butachlor_CONF1170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368944
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_CONF1170_gas
Cl	-2.919477	2.352541	0.710890
O	2.079243	-0.031538	0.142529
O	0.454962	2.392382	1.471380
N	-0.126010	0.673685	0.113833
C	-1.016343	-0.395995	-0.197557
C	-1.061414	-1.525991	0.625932
C	-1.815668	-0.290918	-1.345497
C	-0.183695	-1.709377	1.837638
C	-1.727057	0.909313	-2.254482
C	1.139812	0.726200	-0.559625
C	-1.954554	-2.542418	0.299251
C	-2.676515	-1.340125	-1.642930
C	4.333317	-0.708613	0.503169
C	3.395818	0.160139	-0.312586
C	-2.753553	-2.454105	-0.824086
C	-0.359792	1.572580	1.121295
C	5.806980	-0.424306	0.226586
C	0.863413	-2.800568	1.625462
C	-3.040114	1.312959	-2.912481
C	-1.734713	1.534050	1.770228
C	6.243156	-0.690752	-1.208653
H	-0.813554	-1.973961	2.692033
H	0.330063	-0.788143	2.105602
H	-0.983238	0.707611	-3.033511
H	-1.345270	1.762087	-1.694535
H	1.457693	1.771868	-0.638818
H	1.002817	0.332484	-1.575337
H	-2.017231	-3.416530	0.936696
H	-3.306738	-1.286685	-2.520460
H	4.115719	-1.763083	0.308038
H	4.126428	-0.537161	1.562461
H	3.684607	1.217662	-0.209348
H	3.475775	-0.087613	-1.381526
H	-3.440754	-3.254462	-1.065522
H	6.031559	0.613646	0.490416
H	6.408271	-1.038102	0.901117
H	1.513472	-2.546481	0.791020
H	0.402827	-3.766410	1.416093
H	1.484742	-2.913730	2.514169
H	-3.397334	0.573566	-3.628849
H	-2.913925	2.248454	-3.456837
H	-3.819227	1.463276	-2.165835
H	-2.105832	0.530610	1.962453
H	-1.685338	2.092090	2.700898
H	5.763841	-0.015614	-1.918584
H	6.003384	-1.711290	-1.512526
H	7.319460	-0.560093	-1.320979

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	1.787677
O2	C14	1.406143
O2	C10	1.396323
O3	C16	1.207667
N4	C10	1.434785
N4	C16	1.370272
N4	C5	1.426139
C5	C6	1.398948
C5	C7	1.402757
C6	C8	1.507399
C6	C11	1.391957
C7	C12	1.389374
C7	C9	1.508198
C8	H22	1.093946
C8	C18	1.527138
C8	H23	1.088312
C9	H24	1.095827
C9	C19	1.523158
C9	H25	1.089277
C10	H26	1.095783
C10	H27	1.097930
C11	H28	1.083668
C11	C15	1.381334
C12	C15	1.384699
C12	H29	1.081710
C13	H31	1.092840
C13	H30	1.094227
C13	C14	1.516275
C13	C17	1.526110
C14	H32	1.101096
C14	H33	1.100185
C15	H34	1.082177
C16	C20	1.520857
C17	H35	1.094252
C17	C21	1.523533
C17	H36	1.092377
C18	H37	1.087856
C18	H39	1.090255
C18	H38	1.090333
C19	H42	1.089538
C19	H41	1.089678
C19	H40	1.089721
C20	H43	1.087001
C20	H44	1.086275
C21	H46	1.091479
C21	H47	1.090009
C21	H45	1.090668

Total SCF energy

	Value	Units
Total Energy	-1328.97547036	Eh
Nuclear Repulsion	1945.66640735	Eh
Electronic Energy	-3274.64187771	Eh
One Electron Energy	-5682.48311513	Eh
Two Electron Energy	2407.84123742	Eh
Potential Energy	-2653.28062000	Eh
Kinetic Energy	1324.30514964	Eh
Virial Ratio	2.00352662
Dispersion correction	-0.025680116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.23948	-29.06693	0.17255
y	-15.74228	14.67449	-1.06779
z	-8.62202	8.07361	-0.54841
μ [Debye]			3.08251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97547036	Eh
Final Single Point Energy	-1329.00115048
Nuclear Repulsion	1945.66640735	Eh
Dispersion correction	-0.025680116	Eh

Report data

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