acetochlor_CONF3_gas

Title:	acetochlor_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369181
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF3_gas
Cl	1.713949	-2.657213	-0.744150
O	-2.365168	0.907710	1.046897
O	-1.710463	-2.116555	-0.568501
N	-0.508511	-0.412429	0.324837
C	0.658277	0.408715	0.309892
C	0.784722	1.445693	-0.619229
C	1.654285	0.167608	1.266291
C	-0.277246	1.791660	-1.629360
C	-1.506881	-0.141735	1.348634
C	1.943034	2.218066	-0.595412
C	2.785989	0.972381	1.265105
C	2.936326	1.988448	0.336928
C	1.520464	-0.912186	2.299995
C	-0.705407	-1.440941	-0.553470
C	-1.005587	3.085597	-1.270223
C	0.413892	-1.731820	-1.543038
C	-3.406154	0.650532	0.122905
C	-4.465434	-0.307037	0.634144
H	0.190338	1.900433	-2.611854
H	-1.008538	0.990488	-1.729190
H	-0.979685	0.165413	2.250739
H	-2.033803	-1.074438	1.558672
H	2.060664	3.014375	-1.321012
H	3.564564	0.790166	1.995492
H	3.830450	2.597841	0.339806
H	0.984302	-0.551085	3.180926
H	0.992050	-1.787046	1.928143
H	2.501727	-1.241150	2.638669
H	-1.775965	3.312889	-2.007715
H	-0.318978	3.931808	-1.236285
H	-1.478842	2.999988	-0.294048
H	0.863387	-0.839629	-1.971730
H	0.006450	-2.353142	-2.335881
H	-3.853077	1.627340	-0.069306
H	-3.011168	0.290878	-0.833573
H	-4.857210	0.016739	1.598564
H	-5.296731	-0.336528	-0.071246
H	-4.091275	-1.325737	0.726613

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	C16	1.784579
O2	C17	1.415469
O2	C9	1.388898
O3	C14	1.211123
N4	C14	1.366758
N4	C9	1.455396
N4	C5	1.426848
C5	C6	1.398062
C5	C7	1.401736
C6	C8	1.505933
C6	C10	1.392413
C7	C13	1.500802
C7	C11	1.388674
C8	H19	1.093508
C8	C15	1.527656
C8	H20	1.089326
C9	H21	1.089068
C9	H22	1.091649
C10	C12	1.381525
C10	H23	1.083716
C11	C12	1.384379
C11	H24	1.082980
C12	H25	1.082047
C13	H28	1.088942
C13	H26	1.092659
C13	H27	1.087601
C14	C16	1.522066
C15	H30	1.090255
C15	H29	1.090430
C15	H31	1.088217
C16	H32	1.087119
C16	H33	1.086577
C17	H35	1.095543
C17	H34	1.091256
C17	C18	1.516700
C18	H36	1.090149
C18	H38	1.089172
C18	H37	1.090642

Total SCF energy

	Value	Units
Total Energy	-1211.02681288	Eh
Nuclear Repulsion	1574.95989004	Eh
Electronic Energy	-2785.98670292	Eh
One Electron Energy	-4785.38337564	Eh
Two Electron Energy	1999.39667272	Eh
Potential Energy	-2418.01100374	Eh
Kinetic Energy	1206.98419086	Eh
Virial Ratio	2.00334936
Dispersion correction	-0.022484251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.61849	14.96899	0.35050
y	15.48691	-14.61425	0.87266
z	2.37315	-2.48140	-0.10825
μ [Debye]			2.40613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02681288	Eh
Final Single Point Energy	-1211.04929713
Nuclear Repulsion	1574.95989004	Eh
Dispersion correction	-0.022484251	Eh

Report data

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