myclobutanil_CONF5_gas

Title:	myclobutanil_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436189
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_CONF5_gas
Cl	-3.212648	3.404259	0.165899
N	-0.543766	-2.400818	-0.595287
N	-1.637731	-2.002803	-1.254606
N	-2.193753	-3.375666	0.427539
N	1.779536	-1.743501	2.271262
C	1.199440	-0.699107	-0.054561
C	2.510522	-0.121238	-0.633050
C	0.746223	-1.882309	-0.948794
C	3.099340	1.022731	0.181130
C	0.097303	0.344466	0.039168
C	4.345864	1.631864	-0.454996
C	1.505948	-1.258553	1.265007
C	-0.282917	1.034031	-1.108471
C	-0.574245	0.613784	1.223164
C	5.532767	0.681307	-0.539082
C	-1.294357	1.975212	-1.077337
C	-1.593949	1.553077	1.269803
C	-0.896809	-3.218202	0.412244
C	-1.947590	2.231819	0.118455
C	-2.599823	-2.612786	-0.609905
H	2.309346	0.219326	-1.653067
H	3.232724	-0.937552	-0.720320
H	1.488606	-2.680783	-0.904065
H	0.682807	-1.547088	-1.982554
H	3.343534	0.670422	1.187886
H	2.344090	1.802518	0.303719
H	4.633060	2.509005	0.129141
H	4.100131	2.006592	-1.453406
H	0.201863	0.838388	-2.056519
H	-0.314357	0.091705	2.134650
H	6.417808	1.192178	-0.917748
H	5.343476	-0.162464	-1.203908
H	5.783159	0.275937	0.442708
H	-1.579631	2.499802	-1.978303
H	-2.107973	1.749624	2.200154
H	-0.187617	-3.664736	1.092549
H	-3.633707	-2.507237	-0.898240

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	1.725468
N2	N3	1.337863
N2	C18	1.344572
N2	C8	1.434535
N3	C20	1.308946
N4	C18	1.306558
N4	C20	1.350248
N5	C12	1.150032
C6	C12	1.465669
C6	C7	1.545160
C6	C8	1.550814
C6	C10	1.520702
C7	H22	1.093417
C7	H21	1.094025
C7	C9	1.522584
C8	H24	1.088602
C8	H23	1.091189
C9	H25	1.094217
C9	H26	1.092474
C9	C11	1.526277
C10	C14	1.387572
C10	C13	1.391813
C11	H27	1.092279
C11	C15	1.522947
C11	H28	1.094362
C13	H29	1.082628
C13	C16	1.381956
C14	C17	1.387171
C14	H30	1.082088
C15	H33	1.091299
C15	H31	1.089805
C15	H32	1.090768
C16	C19	1.386535
C16	H34	1.080887
C17	C19	1.382518
C17	H35	1.080928
C18	H36	1.079426
C20	H37	1.078515

Total SCF energy

	Value	Units
Total Energy	-1261.08615884	Eh
Nuclear Repulsion	1644.84239231	Eh
Electronic Energy	-2905.92855115	Eh
One Electron Energy	-4986.86347512	Eh
Two Electron Energy	2080.93492397	Eh
Potential Energy	-2518.02260870	Eh
Kinetic Energy	1256.93644987	Eh
Virial Ratio	2.00330145
Dispersion correction	-0.019813421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.35602	-33.03211	1.32391
y	-2.67748	3.28808	0.61061
z	-6.12891	4.88111	-1.24780
μ [Debye]			4.87772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08615884	Eh
Final Single Point Energy	-1261.10597226
Nuclear Repulsion	1644.84239231	Eh
Dispersion correction	-0.019813421	Eh

Report data

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