acetochlor_CONF154_octanol

Title:	acetochlor_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369152
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_CONF154_octanol
Cl	1.366786	-1.649163	-2.479364
O	-2.426641	-0.221452	1.352881
O	-1.374299	-2.413977	-0.703892
N	-0.586255	-0.401130	-0.045596
C	0.504377	0.427371	0.358366
C	0.907438	1.474663	-0.478324
C	1.109998	0.196865	1.600975
C	0.234051	1.738348	-1.801594
C	-1.919729	0.123863	0.094577
C	1.940838	2.299226	-0.038531
C	2.146823	1.036370	1.992466
C	2.556534	2.082288	1.181711
C	0.688669	-0.933102	2.492809
C	-0.431282	-1.676179	-0.488953
C	1.178969	2.166589	-2.917040
C	0.980638	-2.138171	-0.797877
C	-3.746319	0.245752	1.553238
C	-4.175075	-0.088852	2.961169
H	-0.306065	0.849591	-2.126989
H	-0.527560	2.512429	-1.661209
H	-2.552499	-0.264770	-0.710488
H	-1.872813	1.212875	-0.016143
H	2.271393	3.124598	-0.655901
H	2.629960	0.871742	2.947893
H	3.357824	2.734576	1.505001
H	0.995064	-1.905060	2.096679
H	1.148116	-0.833558	3.475483
H	-0.390521	-0.969355	2.630606
H	0.633050	2.243330	-3.857912
H	1.982235	1.442710	-3.057550
H	1.633194	3.139954	-2.732355
H	1.018369	-3.223299	-0.751321
H	1.750869	-1.724101	-0.154897
H	-3.797876	1.330864	1.390895
H	-4.428171	-0.217039	0.827208
H	-3.537328	0.400233	3.699264
H	-5.197605	0.252723	3.124767
H	-4.150479	-1.164782	3.141915

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	1.793220
O2	C9	1.399833
O2	C17	1.414204
O3	C14	1.216481
N4	C9	1.439937
N4	C14	1.358798
N4	C5	1.427963
C5	C7	1.401423
C5	C6	1.399760
C6	C10	1.393283
C6	C8	1.507987
C7	C11	1.390338
C7	C13	1.499904
C8	H19	1.089723
C8	H20	1.094971
C8	C15	1.523312
C9	H22	1.095631
C9	H21	1.095246
C10	C12	1.383884
C10	H23	1.082428
C11	C12	1.385327
C11	H24	1.083220
C12	H25	1.082618
C13	H27	1.089334
C13	H26	1.093389
C13	H28	1.088556
C14	C16	1.517362
C15	H29	1.090485
C15	H30	1.090404
C15	H31	1.089894
C16	H32	1.086781
C16	H33	1.085418
C17	H34	1.098399
C17	H35	1.098279
C17	C18	1.509325
C18	H38	1.091283
C18	H37	1.090415
C18	H36	1.091196

Solvation input


CPCM Dielectric	-0.02548871Eh
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	-1211.04848182	Eh
Nuclear Repulsion	1545.20910512	Eh
Electronic Energy	-2756.25758694	Eh
One Electron Energy	-4726.41276112	Eh
Two Electron Energy	1970.15517419	Eh
Potential Energy	-2417.99209064	Eh
Kinetic Energy	1206.94360882	Eh
Virial Ratio	2.00340105
Dispersion correction	-0.020162002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25295	10.67027	0.41732
y	12.20894	-10.53332	1.67562
z	11.91123	-11.03336	0.87787
μ [Debye]			4.92382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04848182	Eh
Final Single Point Energy	-1211.06864382
CPCM Dielectric	-0.02548871	Eh
Nuclear Repulsion	1545.20910512	Eh
Dispersion correction	-0.020162002	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License