boscalid_CONF12_gas

Title:	boscalid_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423286
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
boscalid_CONF12_gas
Cl	-4.900446	-2.095125	0.140467
Cl	1.186786	3.247169	-2.241973
O	2.889306	1.610250	-0.117849
N	1.223729	0.077505	0.227946
N	-0.460347	4.316707	-0.559704
C	1.089256	-2.316248	0.168141
C	1.882629	-1.156384	0.173432
C	-0.390823	-2.245661	0.161405
C	1.707679	-3.560515	0.180499
C	3.271725	-1.273468	0.161805
C	-1.127777	-2.754242	1.228771
C	-1.082933	-1.693865	-0.917318
C	3.087232	-3.677338	0.174886
C	3.859110	-2.528044	0.159401
C	1.734533	1.334322	0.092464
C	0.684241	2.391622	0.268459
C	-2.512780	-2.714626	1.227386
C	-2.467492	-1.643647	-0.929744
C	-3.175705	-2.154953	0.146650
C	-0.014953	2.496407	1.461688
C	0.404100	3.345946	-0.710342
C	-0.927018	3.524684	1.637325
C	-1.108280	4.412980	0.593248
H	1.086760	-4.447494	0.173354
H	3.891518	-0.392361	0.156901
H	0.221901	0.022504	0.326678
H	-0.608654	-3.181250	2.077638
H	-0.532034	-1.313218	-1.768997
H	3.551154	-4.654083	0.174471
H	4.938493	-2.599036	0.147959
H	-3.072403	-3.111794	2.063161
H	-2.991049	-1.217940	-1.774538
H	0.167129	1.784616	2.257434
H	-1.478940	3.634988	2.559579
H	-1.806279	5.237341	0.677835

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	1.725789
Cl2	C21	1.722860
O3	C15	1.205765
N4	C7	1.399858
N4	H26	1.008183
N4	C15	1.363402
N5	C23	1.326041
N5	C21	1.308563
C6	C7	1.405259
C6	C9	1.389532
C6	C8	1.481777
C7	C10	1.394070
C8	C12	1.395399
C8	C11	1.393207
C9	H24	1.082739
C9	C13	1.384502
C10	C14	1.385275
C10	H25	1.077273
C11	C17	1.385570
C11	H27	1.082774
C12	C18	1.385525
C12	H28	1.083392
C13	H29	1.081321
C13	C14	1.384526
C14	H30	1.081776
C15	C16	1.500657
C16	C21	1.395444
C16	C20	1.386956
C17	H31	1.081407
C17	C19	1.385891
C18	H32	1.081210
C18	C19	1.386226
C20	H33	1.083057
C20	C22	1.385664
C22	H34	1.080434
C22	C23	1.382759
C23	H35	1.083480

Total SCF energy

	Value	Units
Total Energy	-1798.36519403	Eh
Nuclear Repulsion	2020.74525281	Eh
Electronic Energy	-3819.11044685	Eh
One Electron Energy	-6478.49611149	Eh
Two Electron Energy	2659.38566465	Eh
Potential Energy	-3591.73156022	Eh
Kinetic Energy	1793.36636619	Eh
Virial Ratio	2.00278740
Dispersion correction	-0.017175699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.50003	-9.30883	-0.80881
y	-10.98197	9.98660	-0.99537
z	9.71479	-8.45119	1.26360
μ [Debye]			4.57637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.36519403	Eh
Final Single Point Energy	-1798.38236973
Nuclear Repulsion	2020.74525281	Eh
Dispersion correction	-0.017175699	Eh

Report data

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