oxpoconazole_CONF42_gas

Title:	oxpoconazole_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435846
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF42_gas
Cl	-5.214924	-0.553657	0.580205
O	3.281682	1.681692	0.362381
O	0.371313	-0.909686	1.740020
N	2.000831	-0.161498	0.330729
N	0.723296	-2.055667	-0.184612
N	-0.091460	-3.029748	-1.990088
C	2.147864	1.157526	1.003778
C	3.250284	-0.521541	-0.387128
C	4.150159	0.610250	0.136372
C	0.955643	2.064662	0.718318
C	2.401305	1.056013	2.509593
C	3.806989	-1.879305	0.023087
C	3.154469	-0.420441	-1.908389
C	0.703137	2.356978	-0.754127
C	1.017820	-1.005251	0.727808
C	-0.646752	3.040855	-0.993616
C	-1.813817	2.171018	-0.613941
C	0.441376	-3.355065	0.164507
C	0.353095	-1.919124	-1.492703
C	-2.602495	2.453186	0.494986
C	-2.110104	1.025569	-1.348862
C	-0.027635	-3.939340	-0.969669
C	-3.650393	1.624488	0.867681
C	-3.146285	0.180746	-0.989713
C	-3.914287	0.488420	0.122669
H	4.670340	0.301577	1.053362
H	4.903548	0.911569	-0.591826
H	1.117787	3.004464	1.255247
H	0.072915	1.609909	1.172273
H	3.161519	0.312789	2.752023
H	1.499926	0.793662	3.054142
H	2.752477	2.024846	2.866089
H	3.236867	-2.708071	-0.393758
H	3.833561	-1.989413	1.108308
H	4.830100	-1.978161	-0.344323
H	2.567771	-1.225680	-2.343835
H	2.728266	0.533252	-2.219198
H	4.154631	-0.492550	-2.338716
H	1.500591	2.985417	-1.154548
H	0.728891	1.426933	-1.328380
H	-0.720906	3.314432	-2.049542
H	-0.687896	3.979261	-0.434016
H	0.605519	-3.728329	1.160116
H	0.396247	-0.969174	-2.000506
H	-2.397588	3.337705	1.086130
H	-1.524458	0.783737	-2.228474
H	-0.328240	-4.965187	-1.108937
H	-4.253694	1.859601	1.733557
H	-3.352790	-0.708929	-1.568429

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	C25	1.728271
O2	C9	1.397612
O2	C7	1.404166
O3	C15	1.204856
N4	C15	1.354954
N4	C8	1.485289
N4	C7	1.488099
N5	C15	1.422191
N5	C18	1.374699
N5	C19	1.366307
N6	C22	1.368461
N6	C19	1.295572
C7	C10	1.525049
C7	C11	1.530365
C8	C12	1.523719
C8	C13	1.527625
C8	C9	1.537784
C9	H27	1.090257
C9	H26	1.098516
C10	H28	1.094446
C10	H29	1.091826
C10	C14	1.522269
C11	H32	1.090435
C11	H31	1.085286
C11	H30	1.090449
C12	H34	1.091116
C12	H35	1.091567
C12	H33	1.088876
C13	H37	1.089854
C13	H36	1.087308
C13	H38	1.091194
C14	C16	1.532071
C14	H39	1.091424
C14	H40	1.093350
C16	H42	1.093367
C16	H41	1.093308
C16	C17	1.504264
C17	C21	1.392820
C17	C20	1.389730
C18	C22	1.359303
C18	H43	1.075875
C19	H44	1.078022
C20	H45	1.083426
C20	C23	1.386987
C21	H46	1.084058
C21	C24	1.384336
C22	H47	1.078017
C23	H48	1.081199
C23	C25	1.383956
C24	H49	1.081239
C24	C25	1.386320

Total SCF energy

	Value	Units
Total Energy	-1513.49192862	Eh
Nuclear Repulsion	2506.85067936	Eh
Electronic Energy	-4020.34260798	Eh
One Electron Energy	-7050.90534903	Eh
Two Electron Energy	3030.56274106	Eh
Potential Energy	-3021.68655078	Eh
Kinetic Energy	1508.19462216	Eh
Virial Ratio	2.00351235
Dispersion correction	-0.031506125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.09993	-33.07894	2.02099
y	9.20303	-8.46869	0.73435
z	-3.04470	3.16879	0.12408
μ [Debye]			5.47466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49192862	Eh
Final Single Point Energy	-1513.52343474
Nuclear Repulsion	2506.85067936	Eh
Dispersion correction	-0.031506125	Eh

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