acetochlor_CONF12_octanol

Title:	acetochlor_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369154
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_CONF12_octanol
Cl	1.217106	-2.842904	-0.499386
O	-2.360416	0.301119	1.273659
O	-1.724165	-1.568922	-1.572543
N	-0.634749	0.013650	-0.372288
C	0.594229	0.627309	0.024001
C	1.184998	1.571320	-0.827675
C	1.160171	0.308804	1.264666
C	0.596584	1.965447	-2.157577
C	-1.871996	0.674374	0.025905
C	2.369390	2.179734	-0.423017
C	2.343866	0.945687	1.630561
C	2.946259	1.872121	0.796955
C	0.537345	-0.659810	2.225880
C	-0.681182	-1.058163	-1.205753
C	-0.097043	3.324648	-2.110966
C	0.639527	-1.632902	-1.687154
C	-3.010590	-0.958478	1.331169
C	-3.669131	-1.099070	2.682535
H	1.401985	2.005197	-2.894819
H	-0.108114	1.218035	-2.522187
H	-2.616013	0.518070	-0.760640
H	-1.660149	1.740730	0.090668
H	2.844932	2.900020	-1.078617
H	2.798166	0.704291	2.584041
H	3.869693	2.351151	1.097020
H	-0.036955	-1.441085	1.735318
H	1.306797	-1.142057	2.828184
H	-0.132155	-0.144464	2.916042
H	0.593712	4.114174	-1.811952
H	-0.930049	3.328270	-1.407134
H	-0.492887	3.585750	-3.093337
H	1.430186	-0.900894	-1.823338
H	0.468407	-2.151701	-2.627029
H	-3.761304	-1.031914	0.534975
H	-2.296860	-1.775991	1.181785
H	-2.939245	-1.057235	3.492501
H	-4.414438	-0.320220	2.849677
H	-4.174801	-2.063182	2.743651

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	1.791227
O2	C9	1.390958
O2	C17	1.418668
O3	C14	1.217877
N4	C9	1.458045
N4	C14	1.358530
N4	C5	1.429689
C5	C7	1.400352
C5	C6	1.401969
C6	C10	1.391654
C6	C8	1.506720
C7	C11	1.393066
C7	C13	1.500019
C8	H19	1.092601
C8	H20	1.090030
C8	C15	1.526669
C9	H21	1.093913
C9	H22	1.089123
C10	C12	1.384101
C10	H23	1.083865
C11	C12	1.384217
C11	H24	1.083413
C12	H25	1.082700
C13	H26	1.086675
C13	H27	1.089674
C13	H28	1.090933
C14	C16	1.518665
C15	H31	1.090834
C15	H30	1.090546
C15	H29	1.090827
C16	H33	1.087106
C16	H32	1.086059
C17	C18	1.509845
C17	H34	1.096763
C17	H35	1.095470
C18	H36	1.091113
C18	H37	1.090883
C18	H38	1.090390

Solvation input


CPCM Dielectric	-0.02339158Eh
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	-1211.04787444	Eh
Nuclear Repulsion	1561.54112145	Eh
Electronic Energy	-2772.58899588	Eh
One Electron Energy	-4758.81474292	Eh
Two Electron Energy	1986.22574704	Eh
Potential Energy	-2417.98153364	Eh
Kinetic Energy	1206.93365921	Eh
Virial Ratio	2.00340882
Dispersion correction	-0.021860022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.77516	10.66645	0.89129
y	14.46496	-13.09321	1.37175
z	4.75864	-5.02463	-0.26599
μ [Debye]			4.21269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04787444	Eh
Final Single Point Energy	-1211.06973446
CPCM Dielectric	-0.02339158	Eh
Nuclear Repulsion	1561.54112145	Eh
Dispersion correction	-0.021860022	Eh

Report data

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