myclobutanil_CONF36_water

Title:	myclobutanil_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207566
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_CONF36_water
Cl	-2.037973	4.974282	0.758527
N	-0.287188	-2.893500	-0.771475
N	0.801456	-3.304646	-1.430647
N	-0.180168	-5.028828	-0.382198
N	-0.515474	-1.930551	2.627901
C	-0.003010	-0.696186	0.377917
C	1.539121	-0.648569	0.227798
C	-0.690580	-1.512011	-0.740524
C	2.022228	-0.000274	-1.060130
C	-0.566823	0.719812	0.458238
C	3.543487	0.074831	-1.112666
C	-0.301002	-1.376201	1.641512
C	-0.305652	1.487925	1.590925
C	-1.288367	1.295449	-0.580437
C	4.046926	0.693389	-2.407094
C	-0.752930	2.793348	1.692553
C	-1.743325	2.604266	-0.494325
C	-0.855242	-3.930629	-0.151686
C	-1.471989	3.343346	0.642519
C	0.819496	-4.584764	-1.168081
H	1.937877	-1.662090	0.302561
H	1.939226	-0.101398	1.085070
H	-0.467125	-1.081054	-1.713172
H	-1.771354	-1.484186	-0.607953
H	1.609519	1.007986	-1.156803
H	1.668343	-0.567325	-1.924542
H	3.961065	-0.929859	-0.999916
H	3.909207	0.655211	-0.260783
H	0.255481	1.074155	2.420124
H	-1.516683	0.747549	-1.483337
H	3.725429	0.113125	-3.273923
H	5.136156	0.741734	-2.429845
H	3.669702	1.709826	-2.534136
H	-0.541078	3.370316	2.581896
H	-2.303395	3.032649	-1.313815
H	-1.757052	-3.842813	0.433171
H	1.587229	-5.229581	-1.565576

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	1.730245
N2	C8	1.439512
N2	N3	1.337421
N2	C18	1.335088
N3	C20	1.306893
N4	C20	1.346898
N4	C18	1.309543
N5	C12	1.151636
C6	C7	1.550152
C6	C8	1.545714
C6	C10	1.526233
C6	C12	1.465569
C7	C9	1.520670
C7	H22	1.092884
C7	H21	1.091705
C8	H24	1.089230
C8	H23	1.087060
C9	C11	1.524018
C9	H25	1.093738
C9	H26	1.092698
C10	C13	1.393265
C10	C14	1.389543
C11	C15	1.520398
C11	H27	1.093840
C11	H28	1.093753
C13	C16	1.383660
C13	H29	1.083350
C14	C17	1.388310
C14	H30	1.080533
C15	H33	1.091596
C15	H31	1.091540
C15	H32	1.090540
C16	C19	1.386404
C16	H34	1.081066
C17	C19	1.382851
C17	H35	1.081089
C18	H36	1.078439
C20	H37	1.078520

Solvation input


CPCM Dielectric	-0.03214872Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.10341158	Eh
Nuclear Repulsion	1611.50099822	Eh
Electronic Energy	-2872.60440980	Eh
One Electron Energy	-4919.56202684	Eh
Two Electron Energy	2046.95761704	Eh
Potential Energy	-2518.04087232	Eh
Kinetic Energy	1256.93746074	Eh
Virial Ratio	2.00331437
Dispersion correction	-0.018837559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.76120	-22.80045	-0.03925
y	-8.67667	10.25961	1.58294
z	-12.78839	11.30654	-1.48185
μ [Debye]			5.51231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10341158	Eh
Final Single Point Energy	-1261.12224914
CPCM Dielectric	-0.03214872	Eh
Nuclear Repulsion	1611.50099822	Eh
Dispersion correction	-0.018837559	Eh

Report data

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