butachlor_CONF321_gas

Title:	butachlor_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368875
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_CONF321_gas
Cl	-1.018150	3.060441	2.179596
O	1.836611	-1.139634	-0.921785
O	0.983448	2.004909	0.396110
N	-0.093328	0.172669	-0.398172
C	-1.267114	-0.638380	-0.402336
C	-1.411101	-1.670782	0.531971
C	-2.265063	-0.380271	-1.353697
C	-0.366829	-2.006356	1.563018
C	-2.153569	0.717135	-2.380910
C	0.965050	-0.145033	-1.343362
C	-2.574269	-2.433993	0.501593
C	-3.408122	-1.171271	-1.350891
C	3.898238	0.128625	-0.443664
C	2.791797	-0.783512	0.058947
C	-3.566101	-2.191880	-0.430335
C	0.010461	1.292979	0.385868
C	4.949270	0.367961	0.634395
C	0.364040	-3.307904	1.240736
C	-1.947864	0.182636	-3.797946
C	-1.218673	1.575454	1.245619
C	6.090790	1.252206	0.154902
H	-0.853505	-2.097556	2.537913
H	0.360656	-1.202180	1.661468
H	-1.346085	1.405898	-2.132145
H	-3.071033	1.311160	-2.359242
H	1.477603	0.786031	-1.594194
H	0.492438	-0.533203	-2.245370
H	-2.702046	-3.228557	1.227287
H	-4.190516	-0.973889	-2.074325
H	3.485976	1.093270	-0.750625
H	4.364640	-0.320115	-1.325914
H	3.222678	-1.731596	0.389796
H	2.314481	-0.331628	0.936822
H	-4.466758	-2.791553	-0.433566
H	4.474447	0.827689	1.505814
H	5.350048	-0.591523	0.976045
H	-0.324876	-4.152147	1.200278
H	1.112588	-3.527920	2.002409
H	0.866329	-3.237818	0.278155
H	-2.772483	-0.460490	-4.105075
H	-1.032893	-0.404176	-3.877888
H	-1.881048	1.001722	-4.513807
H	-2.109992	1.672840	0.625612
H	-1.401975	0.754268	1.938692
H	6.605540	0.805617	-0.697211
H	6.830012	1.411065	0.939951
H	5.725935	2.231290	-0.157764

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	1.765704
O2	C10	1.388012
O2	C14	1.414581
O3	C16	1.205675
N4	C10	1.454126
N4	C16	1.371344
N4	C5	1.426742
C5	C6	1.399827
C5	C7	1.402715
C6	C11	1.391536
C6	C8	1.505381
C7	C9	1.507281
C7	C12	1.390062
C8	H22	1.093431
C8	H23	1.088864
C8	C18	1.527109
C9	H24	1.090096
C9	C19	1.528396
C9	H25	1.093195
C10	H26	1.092020
C10	H27	1.089797
C11	H28	1.083647
C11	C15	1.382331
C12	C15	1.383482
C12	H29	1.083724
C13	H30	1.093035
C13	C17	1.524520
C13	H31	1.094195
C13	C14	1.519481
C14	H32	1.092695
C14	H33	1.096674
C15	H34	1.082036
C16	C20	1.526347
C17	C21	1.521470
C17	H35	1.093699
C17	H36	1.094512
C18	H38	1.090356
C18	H39	1.088011
C18	H37	1.090407
C19	H40	1.089925
C19	H42	1.089873
C19	H41	1.089913
C20	H44	1.090090
C20	H43	1.090111
C21	H46	1.089948
C21	H47	1.090635
C21	H45	1.091103

Total SCF energy

	Value	Units
Total Energy	-1328.97729012	Eh
Nuclear Repulsion	1945.29023324	Eh
Electronic Energy	-3274.26752336	Eh
One Electron Energy	-5681.49227919	Eh
Two Electron Energy	2407.22475583	Eh
Potential Energy	-2653.28424647	Eh
Kinetic Energy	1324.30695635	Eh
Virial Ratio	2.00352662
Dispersion correction	-0.026250506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.55177	-20.35695	-0.80519
y	-15.74632	14.62429	-1.12203
z	-11.68520	11.13633	-0.54887
μ [Debye]			3.77741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97729012	Eh
Final Single Point Energy	-1329.00354063
Nuclear Repulsion	1945.29023324	Eh
Dispersion correction	-0.026250506	Eh

Report data

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