acetochlor_CONF12_gas

Title:	acetochlor_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369197
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF12_gas
Cl	1.191016	-2.792853	-0.466996
O	-2.372774	0.293672	1.292494
O	-1.757797	-1.481823	-1.620273
N	-0.645070	0.036012	-0.354533
C	0.591430	0.635970	0.032208
C	1.196813	1.557940	-0.832159
C	1.157597	0.327954	1.275124
C	0.605437	1.953983	-2.161070
C	-1.878150	0.692748	0.061047
C	2.393795	2.149685	-0.443374
C	2.352463	0.948563	1.625388
C	2.969746	1.850200	0.777135
C	0.513383	-0.614127	2.247933
C	-0.712813	-1.020875	-1.220715
C	-0.083657	3.316996	-2.111622
C	0.605124	-1.624704	-1.683333
C	-2.993813	-0.976680	1.320932
C	-3.653874	-1.154098	2.669079
H	1.406642	1.990875	-2.903560
H	-0.104837	1.210857	-2.523664
H	-2.617666	0.552189	-0.733775
H	-1.658458	1.755856	0.156088
H	2.877870	2.852341	-1.111611
H	2.805177	0.713549	2.580551
H	3.902941	2.315556	1.066289
H	0.042882	-1.462049	1.757036
H	1.254108	-1.004518	2.944385
H	-0.255186	-0.104393	2.828543
H	0.608772	4.099188	-1.800494
H	-0.916760	3.319850	-1.409027
H	-0.475786	3.587700	-3.092014
H	1.396318	-0.896943	-1.843719
H	0.418191	-2.173536	-2.602433
H	-3.734494	-1.056785	0.515947
H	-2.262493	-1.776063	1.156481
H	-2.924118	-1.105235	3.477538
H	-4.409224	-0.388598	2.845782
H	-4.141583	-2.127467	2.718161

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	C16	1.785306
O2	C9	1.385776
O2	C17	1.414317
O3	C14	1.210005
N4	C9	1.457565
N4	C14	1.368163
N4	C5	1.427743
C5	C7	1.400093
C5	C6	1.401302
C6	C10	1.390713
C6	C8	1.507508
C7	C11	1.391239
C7	C13	1.499629
C8	H19	1.092969
C8	H20	1.090046
C8	C15	1.528103
C9	H21	1.094707
C9	H22	1.089723
C10	C12	1.382408
C10	H23	1.083787
C11	C12	1.383301
C11	H24	1.082829
C12	H25	1.082136
C13	H26	1.086887
C13	H27	1.089093
C13	H28	1.089787
C14	C16	1.521704
C15	H31	1.090052
C15	H30	1.089820
C15	H29	1.089992
C16	H33	1.086695
C16	H32	1.086898
C17	C18	1.511509
C17	H34	1.096825
C17	H35	1.095850
C18	H36	1.090201
C18	H37	1.089848
C18	H38	1.089824

Total SCF energy

	Value	Units
Total Energy	-1211.02706752	Eh
Nuclear Repulsion	1564.61078584	Eh
Electronic Energy	-2775.63785336	Eh
One Electron Energy	-4764.67091106	Eh
Two Electron Energy	1989.03305770	Eh
Potential Energy	-2418.01263650	Eh
Kinetic Energy	1206.98556898	Eh
Virial Ratio	2.00334842
Dispersion correction	-0.021940135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.58683	10.21387	0.62704
y	14.07764	-13.12853	0.94912
z	4.65717	-4.74525	-0.08808
μ [Debye]			2.90005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02706752	Eh
Final Single Point Energy	-1211.04900766
Nuclear Repulsion	1564.61078584	Eh
Dispersion correction	-0.021940135	Eh

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