difenoconazole_RR_CONF62_gas

Title:	difenoconazole_RR_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210223
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF62_gas
Cl	0.502091	-0.248997	2.016692
Cl	-7.495469	-1.117031	1.014300
O	3.173712	-0.128852	0.811770
O	3.471717	0.586083	-1.272817
O	-2.447643	-1.391735	-1.935476
N	3.697627	2.652384	0.632767
N	4.384118	3.428033	-0.211576
N	5.540703	3.118388	1.684685
C	2.583176	0.623364	-0.202761
C	4.038066	-1.094074	0.232849
C	2.438142	2.075475	0.259858
C	4.092845	-0.677739	-1.246400
C	1.216744	0.068993	-0.604532
C	3.528819	-2.503896	0.447907
C	0.244479	-0.336492	0.306980
C	0.881659	-0.004121	-1.954700
C	-0.990180	-0.820282	-0.101371
C	-0.342668	-0.474033	-2.388759
C	-1.281298	-0.890000	-1.455939
C	4.406563	2.471588	1.757588
C	5.477772	3.685361	0.460385
C	-3.594561	-1.302835	-1.198443
C	-4.036440	-0.093057	-0.678918
C	-4.350437	-2.452571	-1.036088
C	-5.237591	-0.038426	0.007410
C	-5.557961	-2.395784	-0.358585
C	-5.994590	-1.189681	0.164297
H	5.017226	-0.978362	0.707152
H	1.749654	2.120455	1.103931
H	2.021708	2.676816	-0.546362
H	5.109208	-0.571866	-1.625634
H	3.560037	-1.398045	-1.880579
H	3.436990	-2.730773	1.509214
H	4.222164	-3.225785	0.013015
H	2.553024	-2.649783	-0.017519
H	1.603554	0.325743	-2.689144
H	-1.708485	-1.140815	0.641190
H	-0.574784	-0.520666	-3.444071
H	4.056767	1.876712	2.586260
H	6.258858	4.310322	0.056670
H	-3.452478	0.808602	-0.811918
H	-3.998692	-3.388966	-1.448042
H	-5.587468	0.901246	0.411405
H	-6.152686	-3.289927	-0.234435

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	C15	1.731223
Cl2	C27	1.726390
O3	C10	1.419123
O3	C9	1.394215
O4	C12	1.408454
O4	C9	1.391372
O5	C22	1.366214
O5	C19	1.357223
N6	C11	1.434638
N6	C20	1.341827
N6	N7	1.336344
N7	C21	1.309133
N8	C21	1.350677
N8	C20	1.307646
C9	C11	1.530907
C9	C13	1.528360
C10	C12	1.537697
C10	C14	1.514325
C10	H28	1.094124
C11	H29	1.090183
C11	H30	1.088586
C12	H32	1.097683
C12	H31	1.089964
C13	C16	1.393047
C13	C15	1.393044
C14	H34	1.091321
C14	H35	1.090908
C14	H33	1.089164
C15	C17	1.387511
C16	C18	1.381377
C16	H36	1.081365
C17	C19	1.387251
C17	H37	1.081712
C18	C19	1.387158
C18	H38	1.081543
C20	H39	1.078393
C21	H40	1.078730
C22	C23	1.388786
C22	C24	1.385496
C23	C25	1.384483
C23	H41	1.082446
C24	C26	1.385767
C24	H42	1.081788
C25	C27	1.386740
C25	H43	1.081022
C26	C27	1.385184
C26	H44	1.081019

Total SCF energy

	Value	Units
Total Energy	-2044.66870038	Eh
Nuclear Repulsion	2715.81222217	Eh
Electronic Energy	-4760.48092254	Eh
One Electron Energy	-8201.57473153	Eh
Two Electron Energy	3441.09380899	Eh
Potential Energy	-4083.39066067	Eh
Kinetic Energy	2038.72196029	Eh
Virial Ratio	2.00291690
Dispersion correction	-0.024618951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.56635	-27.24906	-0.68270
y	-4.39274	3.00629	-1.38645
z	-9.46768	8.73718	-0.73050
μ [Debye]			4.34489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66870038	Eh
Final Single Point Energy	-2044.69331933
Nuclear Repulsion	2715.81222217	Eh
Dispersion correction	-0.024618951	Eh

Report data

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