butachlor_CONF1311_gas

Title:	butachlor_CONF1311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368929
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_CONF1311_gas
Cl	-2.821206	1.468829	2.211035
O	2.069880	0.218009	-0.285971
O	0.245684	2.477724	1.318204
N	-0.069258	0.355770	0.584616
C	-0.870047	-0.598990	-0.110931
C	-1.461502	-1.641235	0.618280
C	-1.002914	-0.511710	-1.502527
C	-1.291196	-1.766027	2.112283
C	-0.392343	0.586994	-2.336671
C	1.295221	-0.001704	0.854306
C	-2.194704	-2.595868	-0.077213
C	-1.750371	-1.488982	-2.152732
C	4.180333	0.197179	-1.385164
C	3.432119	-0.065108	-0.094507
C	-2.340090	-2.523155	-1.451391
C	-0.488909	1.625382	0.880576
C	5.671547	-0.087901	-1.258517
C	-2.556448	-2.173448	2.860141
C	-1.435584	1.512743	-2.961126
C	-1.972149	1.908658	0.701786
C	6.425839	0.158162	-2.557195
H	-0.937501	-0.822253	2.524472
H	-0.501920	-2.497875	2.316674
H	0.189162	0.121123	-3.136263
H	0.323689	1.170772	-1.763975
H	1.321512	-1.062320	1.139219
H	1.656396	0.589843	1.701819
H	-2.658025	-3.412281	0.460930
H	-1.857788	-1.441207	-3.230028
H	4.027029	1.238471	-1.682506
H	3.751896	-0.421573	-2.179143
H	3.572661	-1.113771	0.211609
H	3.846590	0.556796	0.713298
H	-2.910327	-3.278796	-1.975844
H	6.097857	0.534818	-0.466257
H	5.821931	-1.124412	-0.941590
H	-2.378396	-2.154556	3.935027
H	-2.887781	-3.180724	2.608718
H	-3.373025	-1.485971	2.644029
H	-2.006192	2.052441	-2.204864
H	-2.150794	0.965723	-3.575766
H	-0.956145	2.257089	-3.596798
H	-2.104359	2.976325	0.547364
H	-2.443679	1.356474	-0.105354
H	6.325804	1.194879	-2.882138
H	6.045732	-0.474421	-3.360853
H	7.489648	-0.051842	-2.448065

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	1.786667
O2	C14	1.404460
O2	C10	1.395923
O3	C16	1.207324
N4	C16	1.369531
N4	C10	1.436079
N4	C5	1.427100
C5	C7	1.400647
C5	C6	1.402798
C6	C8	1.508848
C6	C11	1.390187
C7	C12	1.391589
C7	C9	1.508557
C8	H23	1.095597
C8	C18	1.525171
C8	H22	1.088903
C9	H25	1.086959
C9	H24	1.092946
C9	C19	1.528171
C10	H26	1.098532
C10	H27	1.094830
C11	C15	1.383759
C11	H28	1.082033
C12	H29	1.083692
C12	C15	1.381724
C13	H30	1.093711
C13	C17	1.523492
C13	H31	1.093990
C13	C14	1.514732
C14	H32	1.101432
C14	H33	1.100500
C15	H34	1.082227
C16	C20	1.520596
C17	H36	1.094264
C17	C21	1.521863
C17	H35	1.094164
C18	H37	1.089697
C18	H39	1.089095
C18	H38	1.089771
C19	H42	1.089950
C19	H40	1.090321
C19	H41	1.090201
C20	H43	1.086848
C20	H44	1.085690
C21	H46	1.091104
C21	H47	1.089817
C21	H45	1.091044

Total SCF energy

	Value	Units
Total Energy	-1328.97555481	Eh
Nuclear Repulsion	1930.89347491	Eh
Electronic Energy	-3259.86902972	Eh
One Electron Energy	-5652.83739378	Eh
Two Electron Energy	2392.96836406	Eh
Potential Energy	-2653.28006127	Eh
Kinetic Energy	1324.30450646	Eh
Virial Ratio	2.00352717
Dispersion correction	-0.024903079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.78974	-25.56758	0.22217
y	-9.19168	8.05137	-1.14031
z	-16.32582	15.56290	-0.76292
μ [Debye]			3.53273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97555481	Eh
Final Single Point Energy	-1329.00045789
Nuclear Repulsion	1930.89347491	Eh
Dispersion correction	-0.024903079	Eh

Report data

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