difenoconazole_RS_CONF129_gas

Title:	difenoconazole_RS_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210022
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF129_gas
Cl	2.097753	0.834480	3.100624
Cl	-6.616229	1.166542	-2.831185
O	3.354134	0.089262	-1.169934
O	3.823484	1.177921	0.706742
O	-2.476737	0.319118	1.218794
N	2.892321	-2.336510	0.629942
N	2.821329	-2.958153	-0.549680
N	1.369042	-3.862695	0.902057
C	3.116570	0.086848	0.205215
C	3.606081	1.425274	-1.585614
C	3.719135	-1.180386	0.827452
C	3.682470	2.195567	-0.255721
C	1.618109	0.189737	0.484535
C	4.881675	1.466801	-2.399636
C	1.085594	0.515748	1.730531
C	0.710330	-0.119040	-0.523387
C	-0.279612	0.577389	1.948999
C	-0.659471	-0.078425	-0.330767
C	-1.154607	0.281429	0.914257
C	2.009603	-2.881486	1.480995
C	1.899830	-3.865909	-0.339135
C	-3.401034	0.516495	0.232666
C	-3.357246	1.636620	-0.586963
C	-4.429874	-0.402801	0.108264
C	-4.347129	1.833939	-1.534397
C	-5.426789	-0.200598	-0.833130
C	-5.378765	0.914626	-1.653290
H	2.766750	1.786035	-2.191012
H	3.836222	-1.028163	1.899422
H	4.702885	-1.361369	0.395386
H	4.546122	2.858629	-0.190983
H	2.776511	2.786235	-0.078718
H	5.054796	2.472836	-2.783743
H	5.742119	1.180205	-1.793605
H	4.824470	0.790451	-3.251816
H	1.090411	-0.420468	-1.489149
H	-0.668326	0.842594	2.922657
H	-1.323669	-0.341842	-1.142612
H	1.879085	-2.534488	2.495037
H	1.604404	-4.563808	-1.106845
H	-2.558285	2.359779	-0.484824
H	-4.454760	-1.271353	0.752804
H	-4.320040	2.706245	-2.172522
H	-6.233877	-0.913333	-0.929659

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	1.732977
Cl2	C27	1.726909
O3	C10	1.421687
O3	C9	1.395520
O4	C12	1.407772
O4	C9	1.393448
O5	C22	1.365918
O5	C19	1.357273
N6	C11	1.435010
N6	C20	1.341820
N6	N7	1.335286
N7	C21	1.310538
N8	C21	1.349927
N8	C20	1.307004
C9	C11	1.534974
C9	C13	1.527741
C10	C12	1.538766
C10	C14	1.513769
C10	H28	1.095962
C11	H30	1.089587
C11	H29	1.089037
C12	H32	1.095893
C12	H31	1.090751
C13	C15	1.393686
C13	C16	1.391155
C14	H34	1.090768
C14	H33	1.090695
C14	H35	1.089464
C15	C17	1.383949
C16	C18	1.383874
C16	H36	1.080748
C17	C19	1.387047
C17	H37	1.081407
C18	C19	1.387350
C18	H38	1.081499
C20	H39	1.079687
C21	H40	1.078758
C22	C23	1.388665
C22	C24	1.385313
C23	C25	1.384353
C23	H41	1.082465
C24	C26	1.385983
C24	H42	1.081866
C25	C27	1.386919
C25	H43	1.081136
C26	C27	1.385169
C26	H44	1.081064

Total SCF energy

	Value	Units
Total Energy	-2044.66713690	Eh
Nuclear Repulsion	2762.53894398	Eh
Electronic Energy	-4807.20608088	Eh
One Electron Energy	-8295.35042288	Eh
Two Electron Energy	3488.14434199	Eh
Potential Energy	-4083.38796534	Eh
Kinetic Energy	2038.72082844	Eh
Virial Ratio	2.00291669
Dispersion correction	-0.025416286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.97294	-23.57306	0.39988
y	2.02864	-0.68088	1.34776
z	-8.95725	8.68093	-0.27632
μ [Debye]			3.64171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6671369	Eh
Nuclear Repulsion	2762.53894398	Eh
Dispersion correction	-0.025416286	Eh

Report data

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