metazachlor_CONF1_octanol

Title:	metazachlor_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367469
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_CONF1_octanol
Cl	3.058871	-1.664050	-0.265772
O	-0.243479	-2.848570	-0.116154
N	0.001358	-0.653479	0.366656
N	-2.354993	-0.321922	0.739279
N	-2.755318	0.948383	0.773365
C	0.599500	0.611788	0.090256
C	-1.089599	-0.689700	1.319725
C	0.241521	1.314413	-1.066032
C	1.511435	1.134778	1.014893
C	0.349432	-1.797845	-0.277636
C	0.844593	2.548156	-1.297542
C	2.080833	2.375255	0.750411
C	-0.766266	0.810570	-2.057876
C	1.866263	0.418242	2.283495
C	1.755258	3.076006	-0.399306
C	-3.197978	-1.107163	0.036931
C	1.542297	-1.738175	-1.213636
C	-4.214469	-0.296847	-0.403237
C	-3.881322	0.976853	0.089421
H	-0.887784	0.013814	2.123703
H	-1.168890	-1.686406	1.744493
H	0.588882	3.099837	-2.194456
H	2.794570	2.789812	1.452157
H	-0.418154	0.978762	-3.077196
H	-0.995826	-0.248174	-1.962769
H	-1.708295	1.351900	-1.949913
H	1.724503	-0.658166	2.221102
H	2.907608	0.599513	2.548127
H	1.258471	0.781749	3.115607
H	2.214553	4.036478	-0.595953
H	-3.020839	-2.162368	-0.091734
H	1.568619	-2.650943	-1.801841
H	1.528525	-0.885349	-1.885784
H	-5.075002	-0.581321	-0.985268
H	-4.424626	1.902883	-0.023842

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	1.789955
O2	C10	1.217228
N3	C7	1.449082
N3	C6	1.426559
N3	C10	1.358617
N4	C7	1.439931
N4	C16	1.349266
N4	N5	1.332328
N5	C19	1.317754
C6	C8	1.399583
C6	C9	1.400035
C7	H21	1.086341
C7	H20	1.087217
C8	C11	1.392629
C8	C13	1.501082
C9	C12	1.390305
C9	C14	1.499559
C10	C17	1.517427
C11	C15	1.383750
C11	H22	1.083603
C12	H23	1.083386
C12	C15	1.385244
C13	H24	1.090176
C13	H26	1.091839
C13	H25	1.087512
C14	H28	1.089628
C14	H27	1.087494
C14	H29	1.092684
C15	H30	1.082649
C16	C18	1.372448
C16	H31	1.077678
C17	H32	1.086197
C17	H33	1.085949
C18	C19	1.405706
C18	H34	1.077127
C19	H35	1.079601

Solvation input


CPCM Dielectric	-0.02576805Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1242.90070280	Eh
Nuclear Repulsion	1629.97756435	Eh
Electronic Energy	-2872.87826715	Eh
One Electron Energy	-4937.00091611	Eh
Two Electron Energy	2064.12264896	Eh
Potential Energy	-2481.69522407	Eh
Kinetic Energy	1238.79452127	Eh
Virial Ratio	2.00331466
Dispersion correction	-0.021195436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13368	7.17917	0.04549
y	8.78039	-8.06387	0.71651
z	-0.91855	0.35809	-0.56047
μ [Debye]			2.31511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.9007028	Eh
Final Single Point Energy	-1242.92189824
CPCM Dielectric	-0.02576805	Eh
Nuclear Repulsion	1629.97756435	Eh
Dispersion correction	-0.021195436	Eh

Report data

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