metazachlor_CONF6_gas

Title:	metazachlor_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367471
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
metazachlor_CONF6_gas
Cl	2.803837	-1.737726	-1.141351
O	-0.308263	-2.808370	0.079176
N	-0.178680	-0.595729	-0.375811
N	-2.490175	-0.316458	0.276992
N	-2.927808	0.922150	0.493194
C	0.523933	0.639602	-0.260338
C	-1.562873	-0.563322	-0.793946
C	1.018294	1.242476	-1.420748
C	0.675186	1.234968	0.996583
C	0.349253	-1.793080	0.015175
C	1.704655	2.444638	-1.298955
C	1.378906	2.431679	1.074747
C	0.795249	0.647142	-2.779365
C	0.078257	0.654162	2.245656
C	1.891826	3.032595	-0.060853
C	-2.956281	-1.198666	1.187709
C	1.832092	-1.818615	0.351551
C	-3.752480	-0.485295	2.046222
C	-3.696761	0.833172	1.557688
H	-1.811261	-1.508235	-1.271600
H	-1.698016	0.242922	-1.510542
H	2.102011	2.919130	-2.187505
H	1.515630	2.900704	2.041179
H	1.556986	0.987733	-3.479038
H	0.820099	-0.440116	-2.769047
H	-0.171019	0.953802	-3.187285
H	0.620764	0.997023	3.125744
H	-0.959052	0.974903	2.355484
H	0.070957	-0.434304	2.271682
H	2.436762	3.963900	0.019519
H	-2.685117	-2.240495	1.154403
H	2.145864	-0.997233	0.991282
H	2.048782	-2.764941	0.839634
H	-4.303372	-0.859759	2.891677
H	-4.193627	1.711887	1.938246

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	C17	1.783140
O2	C10	1.211296
N3	C10	1.365735
N3	C7	1.446332
N3	C6	1.425848
N4	N5	1.331321
N4	C7	1.437964
N4	C16	1.350908
N5	C19	1.316189
C6	C8	1.397999
C6	C9	1.398996
C7	H20	1.087525
C7	H21	1.087108
C8	C11	1.389647
C8	C13	1.500004
C9	C12	1.390485
C9	C14	1.501281
C10	C17	1.520728
C11	C15	1.383338
C11	H22	1.082846
C12	H23	1.082898
C12	C15	1.383392
C13	H24	1.088939
C13	H25	1.087591
C13	H26	1.092755
C14	H29	1.088802
C14	H28	1.091305
C14	H27	1.089230
C15	H30	1.082009
C16	H31	1.077055
C16	C18	1.371086
C17	H33	1.086606
C17	H32	1.087372
C18	H34	1.076336
C18	C19	1.407169
C19	H35	1.078814

Total SCF energy

	Value	Units
Total Energy	-1242.87829561	Eh
Nuclear Repulsion	1627.74077003	Eh
Electronic Energy	-2870.61906564	Eh
One Electron Energy	-4932.10236521	Eh
Two Electron Energy	2061.48329958	Eh
Potential Energy	-2481.71778410	Eh
Kinetic Energy	1238.83948849	Eh
Virial Ratio	2.00326015
Dispersion correction	-0.021039720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79677	6.08931	0.29254
y	8.90561	-8.31614	0.58947
z	4.36541	-4.03401	0.33140
μ [Debye]			1.87281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.87829561	Eh
Final Single Point Energy	-1242.89933533
Nuclear Repulsion	1627.74077003	Eh
Dispersion correction	-0.021039720	Eh

Report data

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