acetochlor_CONF216_water

Title:	acetochlor_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369118
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_CONF216_water
Cl	1.042069	-2.993816	-2.271712
O	-2.494862	0.342981	0.741685
O	-1.166514	-2.350919	-0.524657
N	-0.349185	-0.503869	0.491878
C	0.662157	0.501222	0.592708
C	0.626816	1.633596	-0.226101
C	1.647403	0.326953	1.575090
C	-0.397384	1.835626	-1.314703
C	-1.481876	-0.395481	1.372748
C	1.597808	2.614174	-0.017338
C	2.598905	1.323598	1.743357
C	2.567792	2.466460	0.957099
C	1.679853	-0.911076	2.419249
C	-0.284036	-1.523338	-0.402647
C	0.223054	2.151722	-2.672011
C	0.990378	-1.556987	-1.230059
C	-3.611425	0.562666	1.584853
C	-4.597757	1.454870	0.870329
H	-1.030198	0.956670	-1.417741
H	-1.063564	2.652694	-1.024893
H	-1.154102	0.109698	2.287916
H	-1.832461	-1.393953	1.651805
H	1.588119	3.510795	-0.624507
H	3.366732	1.205129	2.497677
H	3.307037	3.243198	1.103911
H	1.730291	-1.815579	1.810482
H	2.548204	-0.905766	3.076047
H	0.793116	-1.000156	3.049654
H	0.799173	3.076483	-2.660377
H	-0.556728	2.264333	-3.425423
H	0.886260	1.349966	-3.000278
H	1.870993	-1.573082	-0.588807
H	1.059428	-0.678392	-1.870432
H	-4.082741	-0.392195	1.850125
H	-3.290765	1.031840	2.523888
H	-4.941935	1.006384	-0.062070
H	-5.469697	1.616782	1.503467
H	-4.163147	2.429501	0.645567

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	1.775441
O2	C9	1.403463
O2	C17	1.416300
O3	C14	1.215954
N4	C9	1.438982
N4	C14	1.357843
N4	C5	1.429401
C5	C6	1.397844
C5	C7	1.402196
C6	C10	1.395686
C6	C8	1.508263
C7	C13	1.498791
C7	C11	1.388154
C8	H19	1.087949
C8	C15	1.525498
C8	H20	1.093337
C9	H22	1.094408
C9	H21	1.095525
C10	C12	1.382829
C10	H23	1.082902
C11	C12	1.387553
C11	H24	1.082863
C12	H25	1.082293
C13	H26	1.091452
C13	H28	1.091626
C13	H27	1.088782
C14	C16	1.519827
C15	H30	1.090124
C15	H29	1.089601
C15	H31	1.091061
C16	H33	1.089392
C16	H32	1.089470
C17	H34	1.097391
C17	H35	1.097604
C17	C18	1.509776
C18	H36	1.090397
C18	H38	1.090555
C18	H37	1.089660

Solvation input


CPCM Dielectric	-0.03688026Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.04131134	Eh
Nuclear Repulsion	1525.94844348	Eh
Electronic Energy	-2736.98975482	Eh
One Electron Energy	-4687.66708802	Eh
Two Electron Energy	1950.67733320	Eh
Potential Energy	-2417.97781326	Eh
Kinetic Energy	1206.93650192	Eh
Virial Ratio	2.00340102
Dispersion correction	-0.019490702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87682	10.82994	0.95312
y	19.81447	-17.61135	2.20312
z	9.90895	-8.07617	1.83278
μ [Debye]			7.67660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04131134	Eh
Final Single Point Energy	-1211.06080204
CPCM Dielectric	-0.03688026	Eh
Nuclear Repulsion	1525.94844348	Eh
Dispersion correction	-0.019490702	Eh

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