triclopyricarb_CONF5_gas

Title:	triclopyricarb_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/228748
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl3N2O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
triclopyricarb_CONF5_gas
Cl	0.949962	3.095198	-0.618346
Cl	4.857440	-0.534272	0.148188
Cl	2.808449	-2.752722	-0.819514
O	-0.534536	0.737886	-1.431462
O	-1.554580	0.657642	2.339138
O	-2.385562	2.698080	1.125478
O	-3.345736	1.464221	-0.490593
N	-1.970449	0.510830	1.041707
N	1.124294	-0.804743	-1.107992
C	-1.838627	-1.228564	-0.694442
C	-2.140746	-0.825252	0.610366
C	-1.414464	-0.312811	-1.810528
C	-1.991298	-2.574185	-1.016069
C	-2.559221	-1.766855	1.548656
C	-2.423467	-3.506152	-0.091727
C	-2.702472	-3.096699	1.202105
C	0.698340	0.435687	-1.072673
C	-2.642235	1.567757	0.480896
C	1.535998	1.483658	-0.662476
C	2.823111	1.180014	-0.285576
C	-0.146315	0.789758	2.411514
C	3.257166	-0.140867	-0.321227
C	2.351631	-1.100513	-0.747035
C	-2.992018	3.863223	0.588874
H	-0.954629	-0.908688	-2.602421
H	-2.280119	0.201413	-2.223331
H	-1.742479	-2.898992	-2.019008
H	-2.778072	-1.450100	2.558393
H	-2.524707	-4.544949	-0.375069
H	-3.034364	-3.810222	1.944341
H	3.495596	1.962640	0.036932
H	0.196038	1.704040	1.924066
H	0.090894	0.840244	3.472793
H	0.365231	-0.074395	1.978027
H	-2.655169	4.058944	-0.429285
H	-2.684613	4.680278	1.235876
H	-4.079736	3.790743	0.591049

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	1.715356
Cl2	C22	1.713474
Cl3	C23	1.715730
O4	C12	1.421945
O4	C17	1.319105
O5	C21	1.416299
O5	N8	1.370339
O6	C24	1.418905
O6	C18	1.326272
O7	C18	1.203920
N8	C11	1.414274
N8	C18	1.372188
N9	C23	1.313060
N9	C17	1.312003
C10	C12	1.504715
C10	C11	1.398735
C10	C13	1.391922
C11	C14	1.393602
C12	H25	1.092526
C12	H26	1.088206
C13	C15	1.381934
C13	H27	1.083188
C14	C16	1.381703
C14	H28	1.080647
C15	C16	1.385459
C15	H29	1.081495
C16	H30	1.081749
C17	C19	1.402917
C19	C20	1.375105
C20	C22	1.390828
C20	H31	1.081088
C21	H34	1.093778
C21	H32	1.091202
C21	H33	1.088637
C22	C23	1.386444
C24	H35	1.090148
C24	H37	1.090132
C24	H36	1.086595

Total SCF energy

	Value	Units
Total Energy	-2370.48916003	Eh
Nuclear Repulsion	2684.97760747	Eh
Electronic Energy	-5055.46676750	Eh
One Electron Energy	-8600.07561883	Eh
Two Electron Energy	3544.60885133	Eh
Potential Energy	-4735.09574742	Eh
Kinetic Energy	2364.60658739	Eh
Virial Ratio	2.00248776
Dispersion correction	-0.023787678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.69864	30.00236	0.30372
y	3.27508	-2.92360	0.35149
z	7.76669	-7.40558	0.36111
μ [Debye]			1.49553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2370.48916003	Eh
Nuclear Repulsion	2684.97760747	Eh
Dispersion correction	-0.023787678	Eh

Report data

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