acetochlor_CONF208_gas

Title:	acetochlor_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369187
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_CONF208_gas
Cl	1.435178	-3.372670	-1.649854
O	-2.287566	0.030592	1.227912
O	-1.125645	-2.192764	-1.036286
N	-0.468422	-0.189114	-0.200623
C	0.595659	0.661463	0.223786
C	1.068215	1.650853	-0.644043
C	1.145636	0.489558	1.502252
C	0.488958	1.879281	-2.015683
C	-1.817669	0.277788	-0.063644
C	2.110617	2.467626	-0.214705
C	2.184552	1.326551	1.889857
C	2.666243	2.308965	1.040081
C	0.655075	-0.576525	2.437626
C	-0.241646	-1.438217	-0.729368
C	-0.335274	3.163881	-2.098356
C	1.233938	-1.764165	-0.948943
C	-3.617085	0.446801	1.415808
C	-4.039754	0.111801	2.827594
H	1.307307	1.938908	-2.737884
H	-0.124498	1.032816	-2.325359
H	-2.441343	-0.222732	-0.811716
H	-1.829603	1.356022	-0.272133
H	2.493453	3.231874	-0.880857
H	2.622182	1.204581	2.872749
H	3.478742	2.948787	1.358466
H	0.876832	-1.581372	2.070041
H	1.134182	-0.480555	3.410811
H	-0.421647	-0.524033	2.578182
H	0.268262	4.040016	-1.861287
H	-1.171273	3.148348	-1.399092
H	-0.741514	3.300709	-3.100335
H	1.794355	-1.723678	-0.016054
H	1.684743	-1.034257	-1.622529
H	-3.714226	1.528740	1.239376
H	-4.281689	-0.051291	0.695349
H	-5.070449	0.423436	2.994821
H	-3.977629	-0.960512	3.010519
H	-3.411665	0.621527	3.558043

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	1.766087
O2	C9	1.396433
O2	C17	1.405758
O3	C14	1.202079
N4	C9	1.434304
N4	C14	1.375230
N4	C5	1.426840
C5	C7	1.402320
C5	C6	1.398331
C6	C10	1.392139
C6	C8	1.506358
C7	C13	1.500702
C7	C11	1.389295
C8	H19	1.093080
C8	C15	1.528526
C8	H20	1.090289
C9	H22	1.098271
C9	H21	1.095035
C10	C12	1.381442
C10	H23	1.083696
C11	H24	1.082808
C11	C12	1.385382
C12	H25	1.082079
C13	H27	1.088964
C13	H26	1.092709
C13	H28	1.087125
C14	C16	1.527024
C15	H29	1.089986
C15	H31	1.089823
C15	H30	1.090003
C16	H33	1.090738
C16	H32	1.089031
C17	H34	1.100526
C17	H35	1.099480
C17	C18	1.511295
C18	H37	1.089576
C18	H36	1.089685
C18	H38	1.089895

Total SCF energy

	Value	Units
Total Energy	-1211.02592232	Eh
Nuclear Repulsion	1522.62273377	Eh
Electronic Energy	-2733.64865610	Eh
One Electron Energy	-4680.58625442	Eh
Two Electron Energy	1946.93759832	Eh
Potential Energy	-2418.01655196	Eh
Kinetic Energy	1206.99062963	Eh
Virial Ratio	2.00334327
Dispersion correction	-0.019427233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.00500	13.16119	0.15619
y	21.97253	-20.02153	1.95100
z	10.04011	-9.53313	0.50698
μ [Debye]			5.13910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02592232	Eh
Final Single Point Energy	-1211.04534956
Nuclear Repulsion	1522.62273377	Eh
Dispersion correction	-0.019427233	Eh

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