acetochlor_CONF26_gas

Title:	acetochlor_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369183
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_CONF26_gas
Cl	1.760516	-2.697338	-1.006608
O	-2.466287	0.552636	1.280889
O	-1.475248	-2.146349	-0.656954
N	-0.462769	-0.385941	0.353243
C	0.644818	0.511987	0.419393
C	0.601770	1.727186	-0.276406
C	1.747124	0.166094	1.209113
C	-0.596045	2.177129	-1.072418
C	-1.431876	-0.358068	1.441277
C	1.714884	2.558028	-0.217960
C	2.837666	1.029752	1.241846
C	2.829793	2.212042	0.526255
C	1.776563	-1.070338	2.060768
C	-0.551242	-1.368322	-0.596532
C	-0.665756	1.624241	-2.494338
C	0.595251	-1.477958	-1.593534
C	-3.484524	0.171885	0.376236
C	-4.608178	1.177343	0.479341
H	-1.510859	1.935438	-0.534082
H	-0.562981	3.267175	-1.129125
H	-0.898947	-0.052588	2.341774
H	-1.809655	-1.375585	1.581350
H	1.698586	3.498254	-0.755860
H	3.701263	0.765988	1.840082
H	3.686792	2.871869	0.559164
H	1.500406	-0.827421	3.089529
H	1.104993	-1.851190	1.715388
H	2.778520	-1.496102	2.088724
H	-1.455152	2.122723	-3.057118
H	-0.892524	0.558778	-2.514593
H	0.271111	1.778997	-3.030912
H	1.145057	-0.556109	-1.756791
H	0.192545	-1.838259	-2.537092
H	-3.106224	0.138638	-0.652452
H	-3.845738	-0.837048	0.609859
H	-4.266640	2.181463	0.226166
H	-5.409142	0.912197	-0.210565
H	-5.024904	1.205164	1.485806

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	1.785837
O2	C9	1.387484
O2	C17	1.414275
O3	C14	1.209448
N4	C5	1.427375
N4	C14	1.369296
N4	C9	1.457314
C5	C6	1.400963
C5	C7	1.399421
C6	C10	1.390229
C6	C8	1.506932
C7	C13	1.501648
C7	C11	1.391495
C8	H19	1.088625
C8	H20	1.092021
C8	C15	1.527220
C9	H21	1.090058
C9	H22	1.094385
C10	C12	1.384408
C10	H23	1.083341
C11	C12	1.382007
C11	H24	1.083170
C12	H25	1.082082
C13	H28	1.089024
C13	H26	1.092529
C13	H27	1.086289
C14	C16	1.523312
C15	H30	1.089516
C15	H29	1.090115
C15	H31	1.090679
C16	H32	1.085700
C16	H33	1.087332
C17	H35	1.096814
C17	H34	1.096547
C17	C18	1.511349
C18	H36	1.090414
C18	H38	1.089682
C18	H37	1.089870

Total SCF energy

	Value	Units
Total Energy	-1211.02662605	Eh
Nuclear Repulsion	1566.86083206	Eh
Electronic Energy	-2777.88745811	Eh
One Electron Energy	-4769.08234666	Eh
Two Electron Energy	1991.19488855	Eh
Potential Energy	-2418.00879603	Eh
Kinetic Energy	1206.98216998	Eh
Virial Ratio	2.00335088
Dispersion correction	-0.022244662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.14822	14.51479	0.36657
y	15.55119	-14.47217	1.07902
z	0.97788	-0.95246	0.02543
μ [Debye]			2.89732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02662605	Eh
Final Single Point Energy	-1211.04887071
Nuclear Repulsion	1566.86083206	Eh
Dispersion correction	-0.022244662	Eh

Report data

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