myclobutanil_CONF31_gas

Title:	myclobutanil_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207644
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF31_gas
Cl	-2.993419	3.519441	0.376216
N	-0.647903	-2.346017	-0.841907
N	-0.780325	-3.468783	-0.127744
N	-2.792394	-2.608499	-0.615868
N	1.517917	-2.122098	2.193949
C	1.168458	-0.824767	-0.048614
C	2.564897	-0.327858	-0.482415
C	0.648570	-1.806872	-1.129863
C	3.210043	0.656700	0.483364
C	0.160539	0.303057	0.117266
C	4.597475	1.109884	0.036614
C	1.337063	-1.558613	1.208754
C	-0.727043	0.344680	1.184818
C	0.049019	1.278510	-0.870833
C	4.601056	1.917919	-1.254501
C	-1.698031	1.330737	1.271781
C	-0.914660	2.269029	-0.797455
C	-1.862880	-1.841458	-1.118698
C	-1.788682	2.289813	0.278837
C	-2.079282	-3.587753	-0.017630
H	2.473864	0.115699	-1.476893
H	3.213456	-1.201077	-0.602299
H	1.340761	-2.640369	-1.244017
H	0.603390	-1.272929	-2.080248
H	3.287111	0.192552	1.469800
H	2.565576	1.531750	0.605466
H	5.251028	0.239057	-0.070392
H	5.033545	1.713686	0.835536
H	-0.676752	-0.401096	1.967287
H	0.720128	1.283594	-1.720812
H	3.935707	2.780154	-1.180725
H	4.282453	1.327083	-2.114396
H	5.599008	2.293094	-1.480214
H	-2.382745	1.344400	2.108015
H	-0.984332	3.020828	-1.571197
H	-2.012584	-0.930655	-1.678493
H	-2.531245	-4.413757	0.507867

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	1.724198
N2	C8	1.433331
N2	C18	1.344382
N2	N3	1.337224
N3	C20	1.309033
N4	C20	1.351057
N4	C18	1.305828
N5	C12	1.149275
C6	C8	1.550456
C6	C7	1.544391
C6	C10	1.521645
C6	C12	1.465582
C7	C9	1.522595
C7	H22	1.094309
C7	H21	1.092711
C8	H24	1.091040
C8	H23	1.089439
C9	C11	1.526410
C9	H26	1.093599
C9	H25	1.092899
C10	C14	1.392941
C10	C13	1.388957
C11	C15	1.523126
C11	H27	1.094039
C11	H28	1.092250
C13	C16	1.386610
C13	H29	1.082113
C14	C17	1.383904
C14	H30	1.082995
C15	H31	1.091596
C15	H32	1.090878
C15	H33	1.089776
C16	C19	1.383467
C16	H34	1.080883
C17	C19	1.386633
C17	H35	1.081079
C18	H36	1.079511
C20	H37	1.078286

Total SCF energy

	Value	Units
Total Energy	-1261.08451385	Eh
Nuclear Repulsion	1647.15374742	Eh
Electronic Energy	-2908.23826126	Eh
One Electron Energy	-4991.26570236	Eh
Two Electron Energy	2083.02744110	Eh
Potential Energy	-2518.01894476	Eh
Kinetic Energy	1256.93443092	Eh
Virial Ratio	2.00330175
Dispersion correction	-0.020147150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.02207	-30.88895	1.13312
y	-0.14539	1.34941	1.20402
z	-7.76982	6.30577	-1.46405
μ [Debye]			5.61333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08451385	Eh
Final Single Point Energy	-1261.104661
Nuclear Repulsion	1647.15374742	Eh
Dispersion correction	-0.020147150	Eh

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