pretilachlor_CONF18_gas

Title:	pretilachlor_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366608
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_CONF18_gas
Cl	-2.459688	-1.632791	2.343731
O	2.277459	-0.096888	-1.455542
O	0.162648	-3.277101	0.843370
N	0.254819	-1.035837	0.556258
C	-0.389732	0.188669	0.212798
C	-0.807939	0.414385	-1.107929
C	-0.554608	1.168048	1.200688
C	1.698467	-1.025048	0.745719
C	-0.659893	-0.597980	-2.217405
C	-0.131424	0.974886	2.634227
C	2.508250	-1.126942	-0.538365
C	-1.382303	1.643291	-1.414758
C	-1.133377	2.381684	0.845270
C	-0.406761	-2.218032	0.695991
C	-1.542314	2.623670	-0.452249
C	-1.981100	-0.978275	-2.882764
C	1.014364	1.898087	3.045563
C	2.761619	1.169101	-1.088268
C	-1.925540	-2.157321	0.720854
C	2.483505	2.146968	-2.212386
C	3.137878	1.767925	-3.532779
H	1.962648	-0.118172	1.291291
H	1.969223	-1.864953	1.385170
H	-0.164588	-1.499692	-1.862628
H	0.012019	-0.182100	-2.971026
H	-0.994414	1.171147	3.274996
H	0.138968	-0.062419	2.824876
H	3.572402	-1.179728	-0.259476
H	2.262663	-2.061190	-1.047025
H	-1.699018	1.839814	-2.432007
H	-1.274328	3.142599	1.603911
H	-1.989545	3.573731	-0.713883
H	-2.481014	-0.117536	-3.326464
H	-2.681206	-1.429505	-2.178965
H	-1.809229	-1.700830	-3.680600
H	0.743966	2.948745	2.940201
H	1.905225	1.734107	2.437550
H	1.290140	1.731744	4.086917
H	2.279798	1.538001	-0.172276
H	3.843856	1.120018	-0.887385
H	-2.313255	-3.157706	0.549740
H	-2.357522	-1.467196	0.002226
H	1.401661	2.241929	-2.336399
H	2.838423	3.129140	-1.889093
H	4.221086	1.682629	-3.428328
H	2.940938	2.521048	-4.295856
H	2.767000	0.813911	-3.904530

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	1.787226
O2	C18	1.404290
O2	C11	1.398388
O3	C14	1.211435
N4	C8	1.456067
N4	C14	1.361910
N4	C5	1.425772
C5	C7	1.400819
C5	C6	1.403626
C6	C12	1.390772
C6	C9	1.509218
C7	C10	1.507127
C7	C13	1.390758
C8	H22	1.090809
C8	H23	1.089792
C8	C11	1.521513
C9	H24	1.088246
C9	H25	1.091955
C9	C16	1.527388
C10	H27	1.088789
C10	H26	1.092637
C10	C17	1.527851
C11	H28	1.101356
C11	H29	1.091727
C12	C15	1.383174
C12	H30	1.083386
C13	H31	1.083695
C13	C15	1.381790
C14	C19	1.520195
C15	H32	1.082166
C16	H33	1.089796
C16	H35	1.090031
C16	H34	1.090454
C17	H38	1.090019
C17	H36	1.089999
C17	H37	1.090964
C18	H39	1.098763
C18	C20	1.515656
C18	H40	1.101817
C19	H41	1.086450
C19	H42	1.085959
C20	H44	1.093228
C20	H43	1.093061
C20	C21	1.521616
C21	H46	1.090076
C21	H45	1.091570
C21	H47	1.088987

Total SCF energy

	Value	Units
Total Energy	-1328.97118207	Eh
Nuclear Repulsion	2030.78921288	Eh
Electronic Energy	-3359.76039495	Eh
One Electron Energy	-5852.63819106	Eh
Two Electron Energy	2492.87779611	Eh
Potential Energy	-2653.28139282	Eh
Kinetic Energy	1324.31021075	Eh
Virial Ratio	2.00351955
Dispersion correction	-0.030100618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39931	-18.15572	0.24359
y	16.52520	-15.17539	1.34982
z	-17.34535	16.90694	-0.43841
μ [Debye]			3.66015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97118207	Eh
Final Single Point Energy	-1329.00128269
Nuclear Repulsion	2030.78921288	Eh
Dispersion correction	-0.030100618	Eh

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