butachlor_CONF11_gas

Title:	butachlor_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368953
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_CONF11_gas
Cl	-2.023990	2.660717	0.529275
O	2.054167	-0.242212	-0.270671
O	0.653328	1.500684	2.353531
N	-0.048887	-0.059634	0.866633
C	-1.123479	-0.687957	0.168118
C	-1.856941	-1.687371	0.825275
C	-1.419078	-0.321419	-1.149033
C	-1.552519	-2.141374	2.230228
C	-0.642438	0.705891	-1.927480
C	1.269947	-0.672665	0.787089
C	-2.908266	-2.295665	0.151156
C	-2.482000	-0.957899	-1.784733
C	3.628213	1.247379	-1.260758
C	2.653800	1.029782	-0.121943
C	-3.224253	-1.932304	-1.146078
C	-0.242532	0.994145	1.716945
C	4.784673	0.256022	-1.293267
C	-0.845528	-3.495690	2.269301
C	0.205429	0.078491	-3.031601
C	-1.663065	1.521717	1.855228
C	5.780140	0.562836	-2.403052
H	-2.491624	-2.219243	2.784064
H	-0.948391	-1.408895	2.765928
H	-0.008905	1.296073	-1.270116
H	-1.351194	1.409857	-2.369911
H	1.117709	-1.740697	0.633771
H	1.772627	-0.520771	1.747432
H	-3.490477	-3.058222	0.655320
H	-2.732597	-0.672039	-2.799361
H	4.020726	2.264660	-1.164929
H	3.087198	1.220017	-2.211967
H	3.174698	1.093660	0.842754
H	1.898581	1.824233	-0.126185
H	-4.052690	-2.405611	-1.656544
H	5.298993	0.270926	-0.327223
H	4.396565	-0.756851	-1.415901
H	-1.439933	-4.267548	1.780491
H	-0.669027	-3.810832	3.297773
H	0.119156	-3.459532	1.763471
H	0.729869	0.851546	-3.594657
H	-0.405139	-0.485200	-3.737924
H	0.950666	-0.596056	-2.615326
H	-2.424513	0.745798	1.837006
H	-1.724011	2.074859	2.788674
H	6.217671	1.555352	-2.282414
H	5.301989	0.534065	-3.383601
H	6.598598	-0.157093	-2.416313

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	1.784864
O2	C10	1.385333
O2	C14	1.414089
O3	C16	1.210119
N4	C10	1.456522
N4	C5	1.427397
N4	C16	1.367837
C5	C7	1.398791
C5	C6	1.403086
C6	C11	1.389152
C6	C8	1.507543
C7	C12	1.392489
C7	C9	1.504831
C8	H23	1.090170
C8	H22	1.093031
C8	C18	1.528246
C9	H25	1.092542
C9	H24	1.087109
C9	C19	1.526955
C10	H27	1.094540
C10	H26	1.089667
C11	C15	1.383725
C11	H28	1.083810
C12	H29	1.083506
C12	C15	1.381407
C13	C14	1.514506
C13	H30	1.094582
C13	H31	1.094644
C13	C17	1.523563
C14	H32	1.098206
C14	H33	1.096141
C15	H34	1.082083
C16	C20	1.521633
C17	H35	1.094526
C17	H36	1.091595
C17	C21	1.522075
C18	H37	1.089962
C18	H38	1.090056
C18	H39	1.089856
C19	H42	1.087969
C19	H40	1.090726
C19	H41	1.090611
C20	H44	1.086739
C20	H43	1.087283
C21	H46	1.091299
C21	H45	1.091364
C21	H47	1.090113

Total SCF energy

	Value	Units
Total Energy	-1328.97816577	Eh
Nuclear Repulsion	1973.62968791	Eh
Electronic Energy	-3302.60785368	Eh
One Electron Energy	-5738.37917827	Eh
Two Electron Energy	2435.77132458	Eh
Potential Energy	-2653.28972735	Eh
Kinetic Energy	1324.31156158	Eh
Virial Ratio	2.00352380
Dispersion correction	-0.027452188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.40605	-24.97940	-0.57335
y	-14.02894	13.02568	-1.00326
z	-10.81725	10.76663	-0.05062
μ [Debye]			2.93996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97816577	Eh
Final Single Point Energy	-1329.00561796
Nuclear Repulsion	1973.62968791	Eh
Dispersion correction	-0.027452188	Eh

Report data

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