acetochlor_CONF116_gas

Title:	acetochlor_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369198
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_CONF116_gas
Cl	0.864790	-3.047802	-2.125215
O	-2.360891	0.573259	1.277479
O	-1.128318	-2.378903	-0.153954
N	-0.282808	-0.433179	0.647538
C	0.766477	0.532852	0.626742
C	0.690258	1.638116	-0.229804
C	1.846229	0.349133	1.495987
C	-0.495970	1.824796	-1.143874
C	-1.330051	-0.279647	1.644248
C	1.734328	2.556485	-0.198484
C	2.866579	1.292612	1.498561
C	2.810640	2.387923	0.656352
C	1.910530	-0.837362	2.414499
C	-0.269058	-1.534956	-0.168892
C	-0.357189	2.919827	-2.189491
C	0.940562	-1.612563	-1.099135
C	-3.299635	0.035706	0.366140
C	-4.423833	1.032363	0.198054
H	-0.714491	0.882137	-1.653133
H	-1.373337	2.023491	-0.525777
H	-0.876440	0.165604	2.530310
H	-1.701202	-1.277259	1.897845
H	1.712176	3.420610	-0.847898
H	3.710135	1.163769	2.165050
H	3.610313	3.116860	0.663520
H	2.863479	-0.867482	2.940303
H	1.125592	-0.808409	3.172438
H	1.799365	-1.784900	1.885270
H	0.508687	2.762627	-2.833727
H	-0.268305	3.909111	-1.739841
H	-1.240435	2.936974	-2.827007
H	1.867616	-1.646539	-0.526297
H	0.997647	-0.732989	-1.740311
H	-2.835142	-0.169149	-0.605127
H	-3.685508	-0.921950	0.737271
H	-4.931458	1.223530	1.143124
H	-4.055918	1.983886	-0.187443
H	-5.159237	0.648511	-0.508809

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	1.765925
O2	C9	1.387299
O2	C17	1.414476
O3	C14	1.204491
N4	C9	1.453864
N4	C14	1.371371
N4	C5	1.426411
C5	C6	1.400389
C5	C7	1.398286
C6	C10	1.390850
C6	C8	1.509142
C7	C13	1.501855
C7	C11	1.389703
C8	H20	1.091465
C8	C15	1.520417
C8	H19	1.093482
C9	H21	1.090467
C9	H22	1.094209
C10	C12	1.384776
C10	H23	1.081176
C11	C12	1.382806
C11	H24	1.082772
C12	H25	1.082071
C13	H26	1.088802
C13	H27	1.091530
C13	H28	1.090995
C14	C16	1.527925
C15	H30	1.090307
C15	H31	1.089424
C15	H29	1.090639
C16	H33	1.089961
C16	H32	1.090288
C17	H34	1.095937
C17	H35	1.097151
C17	C18	1.511754
C18	H37	1.090580
C18	H36	1.089672
C18	H38	1.089870

Total SCF energy

	Value	Units
Total Energy	-1211.02759509	Eh
Nuclear Repulsion	1539.34495350	Eh
Electronic Energy	-2750.37254858	Eh
One Electron Energy	-4713.94035428	Eh
Two Electron Energy	1963.56780570	Eh
Potential Energy	-2418.01554562	Eh
Kinetic Energy	1206.98795054	Eh
Virial Ratio	2.00334688
Dispersion correction	-0.020649966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.51179	10.12602	0.61423
y	19.29826	-17.99170	1.30656
z	5.73041	-5.21551	0.51490
μ [Debye]			3.89608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02759509	Eh
Final Single Point Energy	-1211.04824505
Nuclear Repulsion	1539.3449535	Eh
Dispersion correction	-0.020649966	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License