pretilachlor_CONF1568_gas

Title:	pretilachlor_CONF1568_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366634
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
pretilachlor_CONF1568_gas
Cl	-1.225936	-2.958366	2.701192
O	2.816351	0.378887	-1.846159
O	1.006369	-1.531132	1.543973
N	-0.094983	0.014823	0.322236
C	-1.301177	0.739719	0.094402
C	-2.076302	0.454959	-1.035471
C	-1.680045	1.743145	0.995875
C	1.152809	0.564096	-0.198025
C	-1.682498	-0.583686	-2.049563
C	-0.851214	2.115549	2.197305
C	1.933765	-0.401195	-1.083448
C	-3.241485	1.184702	-1.243929
C	-2.853668	2.447699	0.751375
C	-0.034742	-1.023168	1.206127
C	-3.631631	2.173525	-0.359284
C	-0.998429	0.034787	-3.268427
C	-0.013156	3.369704	1.952821
C	3.634293	-0.358130	-2.719108
C	-1.390139	-1.494363	1.727594
C	4.707014	-1.193303	-2.031156
C	5.603175	-0.382951	-1.107139
H	0.888939	1.439109	-0.792129
H	1.787532	0.907531	0.624132
H	-2.578438	-1.116398	-2.377005
H	-1.028517	-1.333592	-1.603117
H	-1.518506	2.293155	3.044198
H	-0.192701	1.300549	2.498769
H	2.458181	-1.135943	-0.467091
H	1.241897	-0.957113	-1.733680
H	-3.852568	0.966223	-2.111756
H	-3.159970	3.220702	1.446425
H	-4.544535	2.728000	-0.532658
H	-0.083854	0.562096	-2.996596
H	-1.653471	0.751620	-3.764024
H	-0.734380	-0.733169	-3.995889
H	0.563145	3.628542	2.841070
H	-0.642738	4.223554	1.702015
H	0.688199	3.226377	1.131225
H	3.022619	-1.006856	-3.364309
H	4.113043	0.379226	-3.368583
H	-2.073820	-1.699580	0.903751
H	-1.855379	-0.723556	2.342710
H	4.256004	-2.022152	-1.478853
H	5.306874	-1.658716	-2.818564
H	6.379161	-1.008293	-0.666176
H	5.037337	0.064253	-0.290465
H	6.098259	0.427543	-1.645000

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	C19	1.765831
O2	C18	1.405085
O2	C11	1.403287
O3	C14	1.206681
N4	C8	1.459232
N4	C14	1.364668
N4	C5	1.425583
C5	C6	1.399471
C5	C7	1.401092
C6	C9	1.504077
C6	C12	1.390551
C7	C10	1.506346
C7	C13	1.390528
C8	H23	1.093967
C8	H22	1.090062
C8	C11	1.525009
C9	H25	1.090580
C9	H24	1.092570
C9	C16	1.528427
C10	H27	1.090296
C10	H26	1.092726
C10	C17	1.528077
C11	H28	1.093052
C11	H29	1.100240
C12	C15	1.382961
C12	H30	1.083642
C13	C15	1.383460
C13	H31	1.083720
C14	C19	1.526779
C15	H32	1.082079
C16	H34	1.090205
C16	H35	1.090266
C16	H33	1.090135
C17	H38	1.089707
C17	H36	1.090003
C17	H37	1.090109
C18	H40	1.093029
C18	H39	1.100579
C18	C20	1.523654
C19	H42	1.090394
C19	H41	1.090069
C20	C21	1.521046
C20	H43	1.093361
C20	H44	1.093825
C21	H45	1.089796
C21	H46	1.089551
C21	H47	1.091468

Total SCF energy

	Value	Units
Total Energy	-1328.97049575	Eh
Nuclear Repulsion	1925.89480929	Eh
Electronic Energy	-3254.86530504	Eh
One Electron Energy	-5642.70375617	Eh
Two Electron Energy	2387.83845113	Eh
Potential Energy	-2653.27475971	Eh
Kinetic Energy	1324.30426397	Eh
Virial Ratio	2.00352353
Dispersion correction	-0.025853139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.38838	-19.20553	-0.81715
y	15.70441	-14.60903	1.09538
z	-20.29540	19.26334	-1.03206
μ [Debye]			4.35288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97049575	Eh
Final Single Point Energy	-1328.99634889
Nuclear Repulsion	1925.89480929	Eh
Dispersion correction	-0.025853139	Eh

Report data

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