myclobutanil_CONF10_gas

Title:	myclobutanil_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436212
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF10_gas
Cl	-3.795747	3.164347	0.266956
N	-0.266891	-2.156119	-0.642742
N	-1.324300	-1.897052	-1.420032
N	-1.861731	-3.393597	0.158913
N	1.727221	-1.329880	2.462931
C	1.163749	-0.268095	0.140276
C	2.377631	0.589155	-0.291919
C	0.970397	-1.455474	-0.838446
C	3.712188	-0.141163	-0.385202
C	-0.092382	0.590667	0.205265
C	4.853649	0.809847	-0.728009
C	1.462726	-0.842997	1.455121
C	-0.790741	0.801209	1.386122
C	-0.568040	1.187772	-0.958856
C	6.192299	0.097333	-0.848733
C	-1.929406	1.593035	1.413315
C	-1.700637	1.979598	-0.947619
C	-0.608493	-3.051017	0.300018
C	-2.378524	2.180015	0.244956
C	-2.254789	-2.659358	-0.903418
H	2.461925	1.420527	0.412117
H	2.137401	1.036645	-1.260122
H	1.800041	-2.156108	-0.743050
H	0.969314	-1.086928	-1.863020
H	3.668610	-0.925608	-1.147284
H	3.934456	-0.642120	0.561794
H	4.919126	1.586517	0.039255
H	4.628321	1.328372	-1.664735
H	-0.460269	0.346792	2.310866
H	-0.066523	1.031166	-1.905025
H	6.992978	0.795102	-1.092589
H	6.169089	-0.662144	-1.631732
H	6.462246	-0.400176	0.083724
H	-2.462110	1.744892	2.341512
H	-2.060506	2.429256	-1.862231
H	0.077030	-3.416685	1.049570
H	-3.252931	-2.693073	-1.310529

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	1.725664
N2	N3	1.337688
N2	C18	1.343998
N2	C8	1.435300
N3	C20	1.309126
N4	C18	1.306858
N4	C20	1.349870
N5	C12	1.150084
C6	C12	1.465850
C6	C8	1.550855
C6	C7	1.547637
C6	C10	1.523010
C7	C9	1.524175
C7	H21	1.092681
C7	H22	1.093332
C8	H24	1.088843
C8	H23	1.090091
C9	C11	1.524752
C9	H25	1.094542
C9	H26	1.094149
C10	C13	1.387968
C10	C14	1.392107
C11	H27	1.093708
C11	C15	1.521261
C11	H28	1.094119
C13	C16	1.387186
C13	H29	1.082062
C14	H30	1.082257
C14	C17	1.381988
C15	H31	1.089695
C15	H33	1.090808
C15	H32	1.091069
C16	C19	1.382503
C16	H34	1.080918
C17	C19	1.386338
C17	H35	1.080839
C18	H36	1.079575
C20	H37	1.078501

Total SCF energy

	Value	Units
Total Energy	-1261.08589720	Eh
Nuclear Repulsion	1626.74212694	Eh
Electronic Energy	-2887.82802414	Eh
One Electron Energy	-4950.61224746	Eh
Two Electron Energy	2062.78422332	Eh
Potential Energy	-2518.01845571	Eh
Kinetic Energy	1256.93255850	Eh
Virial Ratio	2.00330434
Dispersion correction	-0.019020665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.65649	-37.24609	1.41041
y	-4.84307	5.57263	0.72956
z	-7.58504	6.42702	-1.15802
μ [Debye]			4.99547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.0858972	Eh
Final Single Point Energy	-1261.10491787
Nuclear Repulsion	1626.74212694	Eh
Dispersion correction	-0.019020665	Eh

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