myclobutanil_CONF25_water

Title:	myclobutanil_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436147
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_CONF25_water
Cl	-2.083202	4.951457	0.612685
N	-0.625574	-2.891224	-0.683468
N	-0.007582	-3.270375	-1.807678
N	-0.186372	-4.999363	-0.388262
N	0.519195	-1.777612	2.571274
C	0.079189	-0.668853	0.244885
C	1.416027	-0.687655	-0.529241
C	-1.011996	-1.523637	-0.452258
C	2.488500	0.206810	0.078166
C	-0.468368	0.745903	0.383093
C	3.832387	0.077370	-0.632569
C	0.321095	-1.262748	1.560510
C	-0.791929	1.314152	1.608115
C	-0.661047	1.500045	-0.772760
C	3.806276	0.531372	-2.085108
C	-1.290335	2.607425	1.687043
C	-1.158133	2.789936	-0.710820
C	-0.718858	-3.930558	0.149549
C	-1.468409	3.336161	0.525183
C	0.231488	-4.534792	-1.581085
H	1.206017	-0.396664	-1.560155
H	1.785755	-1.714428	-0.570178
H	-1.249372	-1.078366	-1.415730
H	-1.920916	-1.517947	0.147355
H	2.624296	-0.047124	1.133813
H	2.166734	1.251611	0.052086
H	4.174305	-0.960207	-0.576696
H	4.569405	0.669926	-0.085745
H	-0.660320	0.764703	2.530988
H	-0.418183	1.095602	-1.747111
H	4.803836	0.496220	-2.524397
H	3.446147	1.558597	-2.170908
H	3.162298	-0.095557	-2.703414
H	-1.531630	3.033144	2.651058
H	-1.295756	3.359466	-1.619329
H	-1.196762	-3.870591	1.114858
H	0.725315	-5.153448	-2.313819

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	1.730551
N2	N3	1.337729
N2	C8	1.439817
N2	C18	1.335228
N3	C20	1.306617
N4	C18	1.309628
N4	C20	1.346573
N5	C12	1.151509
C6	C12	1.463591
C6	C7	1.544914
C6	C10	1.523304
C6	C8	1.551563
C7	H22	1.092079
C7	H21	1.091588
C7	C9	1.522895
C8	H24	1.088900
C8	H23	1.087608
C9	H25	1.094218
C9	H26	1.093537
C9	C11	1.525756
C10	C14	1.393503
C10	C13	1.388624
C11	H28	1.092399
C11	C15	1.522061
C11	H27	1.093890
C13	C16	1.388234
C13	H29	1.082086
C14	H30	1.082551
C14	C17	1.383745
C15	H33	1.090894
C15	H32	1.091900
C15	H31	1.090567
C16	H34	1.081104
C16	C19	1.382999
C17	H35	1.081061
C17	C19	1.386483
C18	H36	1.078800
C20	H37	1.078656

Solvation input


CPCM Dielectric	-0.03015367Eh
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	-1261.10458839	Eh
Nuclear Repulsion	1615.04636428	Eh
Electronic Energy	-2876.15095267	Eh
One Electron Energy	-4926.65509021	Eh
Two Electron Energy	2050.50413754	Eh
Potential Energy	-2518.04497050	Eh
Kinetic Energy	1256.94038212	Eh
Virial Ratio	2.00331297
Dispersion correction	-0.019057547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.03574	-22.54503	-0.50930
y	-9.04484	10.50774	1.46290
z	-9.95208	8.85011	-1.10196
μ [Debye]			4.83194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10458839	Eh
Final Single Point Energy	-1261.12364594
CPCM Dielectric	-0.03015367	Eh
Nuclear Repulsion	1615.04636428	Eh
Dispersion correction	-0.019057547	Eh

Report data

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