metolachlor_CONF149_octanol

Title:	metolachlor_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367389
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF149_octanol
Cl	1.834075	2.815702	2.211591
O	-2.313128	-1.517600	-1.194631
O	-0.616440	2.799335	0.641216
N	-0.502125	0.671933	-0.118045
C	-1.865334	0.792499	-0.691125
C	0.348502	-0.429542	-0.451781
C	0.369544	-1.566376	0.367760
C	-2.142336	-0.246831	-1.762599
C	1.155273	-0.341323	-1.591380
C	-2.958340	0.804004	0.371629
C	-0.465694	-1.695141	1.612669
C	0.020687	1.776335	0.469529
C	1.223955	-2.608374	0.027610
C	1.995696	-1.410320	-1.898599
C	1.172308	0.863271	-2.488083
C	2.033643	-2.534960	-1.096036
C	0.181554	-1.085610	2.853455
C	1.489582	1.699211	0.867557
C	-2.301675	-2.550010	-2.144162
H	-1.900410	1.753737	-1.213263
H	-3.054172	0.068842	-2.289691
H	-1.343271	-0.251257	-2.515136
H	-2.788497	1.580415	1.114248
H	-3.051801	-0.146432	0.893522
H	-3.918306	1.013241	-0.104207
H	-1.447499	-1.249780	1.467140
H	-0.639517	-2.757692	1.795713
H	1.251879	-3.493084	0.652873
H	2.624304	-1.351693	-2.779422
H	1.132921	0.562088	-3.535419
H	0.348383	1.552275	-2.315217
H	2.098843	1.427645	-2.358859
H	2.690715	-3.358286	-1.346235
H	-0.408594	-1.321796	3.740101
H	0.246762	0.000913	2.793465
H	1.188411	-1.473803	3.014696
H	1.811535	0.708552	1.172912
H	2.105378	2.006112	0.020345
H	-2.454379	-3.492397	-1.618142
H	-1.346435	-2.606896	-2.680684
H	-3.100173	-2.440466	-2.888686

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	C18	1.780914
O2	C8	1.402359
O2	C19	1.402715
O3	C12	1.217348
N4	C12	1.355832
N4	C5	1.483676
N4	C6	1.431151
C5	C8	1.518221
C5	H20	1.094457
C5	C10	1.524546
C6	C9	1.399053
C6	C7	1.401600
C7	C13	1.389777
C7	C11	1.504660
C8	H21	1.099509
C8	H22	1.097650
C9	C15	1.501803
C9	C14	1.394076
C10	H25	1.091666
C10	H23	1.087724
C10	H24	1.088318
C11	H26	1.087872
C11	H27	1.092124
C11	C17	1.526436
C12	C18	1.523820
C13	H28	1.083718
C13	C16	1.386926
C14	C16	1.382159
C14	H29	1.083713
C15	H32	1.092558
C15	H31	1.087870
C15	H30	1.090493
C16	H33	1.082686
C17	H36	1.091079
C17	H35	1.090130
C17	H34	1.090963
C18	H38	1.091403
C18	H37	1.085496
C19	H40	1.097076
C19	H41	1.097231
C19	H39	1.090004

Solvation input


CPCM Dielectric	-0.02734639Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35412277	Eh
Nuclear Repulsion	1733.38347922	Eh
Electronic Energy	-2983.73760199	Eh
One Electron Energy	-5154.43638044	Eh
Two Electron Energy	2170.69877845	Eh
Potential Energy	-2496.37579526	Eh
Kinetic Energy	1246.02167249	Eh
Virial Ratio	2.00347703
Dispersion correction	-0.025704617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.13093	12.42567	0.29474
y	-17.15120	14.87252	-2.27868
z	-10.86689	8.77070	-2.09619
μ [Debye]			7.90547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35412277	Eh
Final Single Point Energy	-1250.37982739
CPCM Dielectric	-0.02734639	Eh
Nuclear Repulsion	1733.38347922	Eh
Dispersion correction	-0.025704617	Eh

Report data

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