pretilachlor_CONF1147_gas

Title:	pretilachlor_CONF1147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366662
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF1147_gas
Cl	-2.872191	-2.069192	1.436023
O	2.698958	0.201409	-0.734100
O	0.261865	-3.227989	1.237873
N	0.244026	-1.197346	0.250301
C	-0.339736	0.095302	0.118234
C	-1.394824	0.283423	-0.783260
C	0.157596	1.157193	0.886924
C	1.229024	-1.676470	-0.720505
C	-1.949505	-0.822188	-1.644820
C	1.274434	0.998515	1.886692
C	1.888568	-0.596921	-1.547193
C	-1.953117	1.553092	-0.895430
C	-0.426272	2.410265	0.735927
C	-0.183904	-2.103646	1.172574
C	-1.474244	2.610944	-0.144791
C	-1.630781	-0.639997	-3.127890
C	0.836950	1.267875	3.325328
C	3.507587	1.140765	-1.401003
C	-1.277515	-1.662358	2.132656
C	2.898446	2.530345	-1.514721
C	1.669123	2.637803	-2.406114
H	1.997882	-2.235731	-0.186393
H	0.753626	-2.383079	-1.409561
H	-3.033456	-0.848487	-1.513694
H	-1.593572	-1.795532	-1.311250
H	1.719146	0.008626	1.814935
H	2.072701	1.696430	1.624523
H	2.489459	-1.114945	-2.310306
H	1.140608	-0.008003	-2.088783
H	-2.780602	1.708875	-1.577626
H	-0.050681	3.243041	1.318793
H	-1.917871	3.592916	-0.245088
H	-2.006095	0.310492	-3.507794
H	-2.086294	-1.435022	-3.718505
H	-0.557599	-0.664040	-3.317741
H	1.682471	1.166192	4.005911
H	0.067728	0.570257	3.657258
H	0.435479	2.273889	3.449130
H	4.435582	1.210698	-0.826768
H	3.784459	0.775307	-2.401061
H	-1.285295	-0.598954	2.350945
H	-1.168556	-2.228231	3.054478
H	2.660198	2.900004	-0.513664
H	3.684260	3.187463	-1.900168
H	1.382423	3.680677	-2.542856
H	0.807164	2.128150	-1.977433
H	1.856081	2.219063	-3.397258

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	C19	1.787121
O2	C18	1.407491
O2	C11	1.398279
O3	C14	1.211248
N4	C14	1.362017
N4	C5	1.424485
N4	C8	1.463641
C5	C7	1.402083
C5	C6	1.400461
C6	C12	1.391522
C6	C9	1.507426
C7	C13	1.390644
C7	C10	1.507329
C8	H22	1.090500
C8	C11	1.511237
C8	H23	1.095490
C9	H25	1.088740
C9	C16	1.527833
C9	H24	1.092170
C10	H26	1.087565
C10	H27	1.092267
C10	C17	1.527619
C11	H28	1.100800
C11	H29	1.095257
C12	C15	1.382689
C12	H30	1.083693
C13	C15	1.383540
C13	H31	1.083659
C14	C19	1.520683
C15	H32	1.082189
C16	H35	1.090111
C16	H34	1.090130
C16	H33	1.090237
C17	H36	1.090155
C17	H38	1.090216
C17	H37	1.090207
C18	H40	1.100152
C18	C20	1.521485
C18	H39	1.093532
C19	H41	1.085605
C19	H42	1.087125
C20	H43	1.093401
C20	C21	1.522289
C20	H44	1.094476
C21	H47	1.092091
C21	H45	1.090175
C21	H46	1.089260

Total SCF energy

	Value	Units
Total Energy	-1328.96694767	Eh
Nuclear Repulsion	2040.78089895	Eh
Electronic Energy	-3369.74784663	Eh
One Electron Energy	-5872.67521032	Eh
Two Electron Energy	2502.92736370	Eh
Potential Energy	-2653.27229318	Eh
Kinetic Energy	1324.30534551	Eh
Virial Ratio	2.00352004
Dispersion correction	-0.031336958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67291	-17.23171	0.44120
y	19.80817	-18.14938	1.65878
z	-14.68371	13.92382	-0.75989
μ [Debye]			4.77130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96694767	Eh
Final Single Point Energy	-1328.99828463
Nuclear Repulsion	2040.78089895	Eh
Dispersion correction	-0.031336958	Eh

Report data

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