difenoconazole_RR_CONF26_gas

Title:	difenoconazole_RR_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438564
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF26_gas
Cl	2.248707	-1.140493	2.831969
Cl	-6.683106	-0.997742	-2.692919
O	3.900851	-1.070925	0.401075
O	3.342893	0.208768	-1.323968
O	-2.400706	-0.348121	1.244305
N	2.971576	2.452278	0.509250
N	2.056976	2.891578	1.378835
N	2.044831	4.154308	-0.473659
C	3.145297	0.045235	0.052164
C	3.932016	-1.957091	-0.706232
C	3.733905	1.262586	0.770978
C	3.407484	-1.091063	-1.867593
C	1.660951	-0.117722	0.366128
C	3.108909	-3.205499	-0.462582
C	1.181859	-0.617004	1.575610
C	0.712933	0.325537	-0.550305
C	-0.173829	-0.711446	1.838835
C	-0.647398	0.256178	-0.308449
C	-1.089692	-0.273414	0.894988
C	2.946075	3.214385	-0.594936
C	1.529097	3.911994	0.750396
C	-3.358263	-0.497256	0.283740
C	-4.464805	0.335481	0.338289
C	-3.274351	-1.487647	-0.686615
C	-5.495085	0.178023	-0.574903
C	-4.298441	-1.637940	-1.605913
C	-5.405276	-0.804664	-1.546998
H	4.978143	-2.234610	-0.866346
H	4.765033	1.403303	0.442959
H	3.733563	1.098725	1.846328
H	4.075485	-1.074894	-2.729047
H	2.420292	-1.433081	-2.202691
H	3.178921	-3.875791	-1.321119
H	2.056947	-2.964309	-0.306548
H	3.467445	-3.746817	0.411698
H	1.046468	0.757091	-1.483945
H	-0.521884	-1.108723	2.782430
H	-1.344106	0.628700	-1.047005
H	3.592251	3.047538	-1.442360
H	0.745650	4.507338	1.191938
H	-4.522041	1.101534	1.100051
H	-2.416644	-2.146730	-0.726555
H	-6.360565	0.824428	-0.531757
H	-4.238109	-2.408548	-2.361836

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	1.729348
Cl2	C27	1.727213
O3	C9	1.392269
O3	C10	1.418587
O4	C9	1.399831
O4	C12	1.410412
O5	C19	1.358809
O5	C22	1.364493
N6	N7	1.336284
N6	C11	1.437016
N6	C20	1.341896
N7	C21	1.309519
N8	C20	1.307824
N8	C21	1.350188
C9	C13	1.525913
C9	C11	1.531371
C10	C14	1.515055
C10	C12	1.540746
C10	H28	1.094091
C11	H29	1.091157
C11	H30	1.087763
C12	H31	1.090225
C12	H32	1.097185
C13	C16	1.391067
C13	C15	1.393434
C14	H35	1.089008
C14	H34	1.090478
C14	H33	1.091457
C15	C17	1.384231
C16	C18	1.383404
C16	H36	1.081281
C17	C19	1.386191
C17	H37	1.081362
C18	C19	1.387210
C18	H38	1.081499
C20	H39	1.078661
C21	H40	1.078510
C22	C24	1.389066
C22	C23	1.385952
C23	H41	1.081848
C23	C25	1.385709
C24	C26	1.384362
C24	H42	1.082426
C25	H43	1.081090
C25	C27	1.385174
C26	H44	1.081155
C26	C27	1.386688

Total SCF energy

	Value	Units
Total Energy	-2044.66793518	Eh
Nuclear Repulsion	2774.78938718	Eh
Electronic Energy	-4819.45732236	Eh
One Electron Energy	-8319.94344674	Eh
Two Electron Energy	3500.48612438	Eh
Potential Energy	-4083.38752545	Eh
Kinetic Energy	2038.71959027	Eh
Virial Ratio	2.00291769
Dispersion correction	-0.026000753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.81621	-19.17018	0.64603
y	-4.10797	2.81718	-1.29078
z	-6.90967	6.17659	-0.73309
μ [Debye]			4.11496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66793518	Eh
Final Single Point Energy	-2044.69393594
Nuclear Repulsion	2774.78938718	Eh
Dispersion correction	-0.026000753	Eh

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