diclocymet_CONF27_gas

Title:	diclocymet_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400097
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diclocymet_CONF27_gas
Cl	1.254472	2.199355	-1.132936
Cl	4.193748	-0.183369	2.642676
O	-1.281032	-2.013108	-0.246266
N	-0.957103	-0.233917	-1.599215
N	-4.171653	0.853987	-2.281911
C	-2.965356	0.513445	0.978689
C	-3.026400	-0.390772	-0.296033
C	-4.403606	0.825128	1.397156
C	-2.268533	-0.241942	2.110398
C	-2.222353	1.817943	0.699011
C	-1.666258	-0.966139	-0.718580
C	0.389136	-0.589092	-2.029979
C	1.354115	-0.504930	-0.863719
C	-3.679399	0.301298	-1.400927
C	0.433400	-1.900775	-2.804760
C	1.794828	0.727607	-0.387161
C	1.820401	-1.635278	-0.202331
C	2.664710	0.844455	0.684440
C	2.689892	-1.553473	0.871232
C	3.108363	-0.308584	1.308000
H	-3.640459	-1.262834	-0.052918
H	-4.947195	1.376704	0.628585
H	-4.962634	-0.086738	1.616012
H	-4.407122	1.435620	2.301149
H	-1.211476	-0.414217	1.911697
H	-2.337916	0.342862	3.028783
H	-2.731069	-1.211603	2.298111
H	-2.224789	2.442202	1.593551
H	-2.693526	2.397514	-0.097417
H	-1.179473	1.651575	0.430347
H	0.669488	0.194228	-2.735982
H	-1.334980	0.637420	-1.931768
H	-0.220279	-1.827697	-3.673122
H	0.109525	-2.754736	-2.216458
H	1.445444	-2.087720	-3.163690
H	1.491791	-2.611663	-0.526410
H	2.990859	1.817399	1.022960
H	3.031940	-2.450588	1.367190

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	1.736147
Cl2	C20	1.724848
O3	C11	1.211455
N4	C12	1.457418
N4	C11	1.347059
N4	H32	1.006286
N5	C14	1.150614
C6	C10	1.527085
C6	C8	1.529975
C6	C9	1.528704
C6	C7	1.564050
C7	H21	1.093922
C7	C11	1.536092
C7	C14	1.458136
C8	H24	1.090833
C8	H22	1.091067
C8	H23	1.091746
C9	H26	1.090982
C9	H25	1.089280
C9	H27	1.090605
C10	H30	1.089705
C10	H28	1.090829
C10	H29	1.091881
C12	C13	1.516057
C12	C15	1.524059
C12	H31	1.091159
C13	C16	1.393012
C13	C17	1.390159
C15	H35	1.089960
C15	H33	1.089353
C15	H34	1.086390
C16	C18	1.385163
C17	C19	1.383923
C17	H36	1.079972
C18	C20	1.383891
C18	H37	1.080550
C19	H38	1.080642
C19	C20	1.384064

Total SCF energy

	Value	Units
Total Energy	-1687.67187186	Eh
Nuclear Repulsion	1862.13235839	Eh
Electronic Energy	-3549.80423025	Eh
One Electron Energy	-6013.38413410	Eh
Two Electron Energy	2463.57990385	Eh
Potential Energy	-3370.59700485	Eh
Kinetic Energy	1682.92513299	Eh
Virial Ratio	2.00282053
Dispersion correction	-0.023136967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.44666	28.87564	0.42898
y	-5.39292	5.33164	-0.06128
z	0.12964	0.21110	0.34074
μ [Debye]			1.40119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.67187186	Eh
Final Single Point Energy	-1687.69500883
Nuclear Repulsion	1862.13235839	Eh
Dispersion correction	-0.023136967	Eh

Report data

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