difenoconazole_RR_CONF133_gas

Title:	difenoconazole_RR_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465304
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF133_gas
Cl	-2.530370	0.485381	2.994720
Cl	7.056398	0.090477	-1.579800
O	-2.965012	-1.721721	-0.913527
O	-3.623329	-1.671494	1.231999
O	2.176180	0.998044	1.519098
N	-3.393376	1.088250	-1.114020
N	-3.830278	0.947123	-2.373118
N	-2.183166	2.367849	-2.285223
C	-3.009975	-0.933550	0.233848
C	-3.397072	-3.050964	-0.592209
C	-3.936049	0.274985	-0.037874
C	-3.375386	-3.031913	0.930702
C	-1.605169	-0.468035	0.602810
C	-2.490470	-4.076172	-1.227729
C	-1.315330	0.196261	1.799595
C	-0.551813	-0.631579	-0.292941
C	-0.046188	0.665944	2.081251
C	0.727978	-0.163922	-0.039200
C	0.985920	0.487720	1.162238
C	-2.391522	1.936156	-1.043517
C	-3.089799	1.733334	-3.080360
C	3.297304	0.754193	0.758318
C	3.864575	-0.509724	0.720829
C	3.879706	1.813843	0.086653
C	5.023321	-0.715646	-0.009049
C	5.045251	1.610060	-0.635195
C	5.609679	0.345088	-0.684488
H	-4.421476	-3.179470	-0.959197
H	-4.048605	0.895620	0.849139
H	-4.917977	-0.064752	-0.360051
H	-4.156690	-3.636748	1.387997
H	-2.403248	-3.352864	1.324548
H	-1.464288	-3.974795	-0.873180
H	-2.493622	-3.990659	-2.313432
H	-2.835146	-5.080691	-0.980723
H	-0.735084	-1.147550	-1.225240
H	0.157219	1.161136	3.021487
H	1.509534	-0.323173	-0.769430
H	-1.852351	2.231175	-0.157069
H	-3.173101	1.877816	-4.144617
H	3.418284	-1.329203	1.269007
H	3.441532	2.801261	0.145387
H	5.477802	-1.695789	-0.039839
H	5.515428	2.434722	-1.151698
H	-1.484457	3.039577	-2.569477

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.728652
Cl2	C27	1.720292
O3	C10	1.434158
O3	C9	1.392733
O4	C12	1.415272
O4	C9	1.384583
O5	C22	1.376651
O5	C19	1.343316
N6	C20	1.314392
N6	N7	1.340197
N6	C11	1.453955
N7	C21	1.290980
N8	C20	1.331016
N8	C21	1.362658
N8	H45	1.010056
C9	C13	1.525227
C9	C11	1.546610
C10	C12	1.523185
C10	H28	1.095718
C10	C14	1.508928
C11	H30	1.087843
C11	H29	1.088416
C12	H32	1.096894
C12	H31	1.088752
C13	C15	1.399139
C13	C16	1.392363
C14	H35	1.090354
C14	H34	1.089070
C14	H33	1.090427
C15	C17	1.382264
C16	H36	1.081201
C16	C18	1.385984
C17	C19	1.393412
C17	H37	1.081958
C18	H38	1.081400
C18	C19	1.390908
C20	H39	1.078671
C21	H40	1.077245
C22	C24	1.383179
C22	C23	1.385889
C23	H41	1.082229
C23	C25	1.384853
C24	C26	1.386033
C24	H42	1.081869
C25	C27	1.387512
C25	H43	1.080824
C26	C27	1.386060
C26	H44	1.080698

Total SCF energy

	Value	Units
Total Energy	-2045.04825403	Eh
Nuclear Repulsion	2779.90958707	Eh
Electronic Energy	-4824.95784111	Eh
One Electron Energy	-8306.27617888	Eh
Two Electron Energy	3481.31833778	Eh
Potential Energy	-4084.13016255	Eh
Kinetic Energy	2039.08190852	Eh
Virial Ratio	2.00292600

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.14262	15.85167	-3.29095
y	-12.77305	14.61079	1.83775
z	-8.98058	6.41032	-2.57025
μ [Debye]			11.59624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04825403	Eh
Dispersion correction	-0.02565418	Eh
Final Single Point Energy	-2045.07390821	Eh
Nuclear Repulsion	2779.90958707	Eh

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