difenoconazole_RS_CONF62_gas

Title:	difenoconazole_RS_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209972
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_RS_CONF62_gas
Cl	2.132511	1.312518	2.955205
Cl	-6.599760	0.788487	-2.881466
O	3.325530	-0.117308	-1.148775
O	3.817647	1.253963	0.519948
O	-2.474272	0.488678	1.260187
N	3.003396	-2.288922	0.765111
N	2.087132	-2.728498	1.632866
N	2.163486	-4.062859	-0.167102
C	3.102052	0.099822	0.215446
C	3.450958	1.151859	-1.777323
C	3.716290	-1.063122	0.997544
C	3.663534	2.110701	-0.586792
C	1.609401	0.244037	0.494658
C	4.596571	1.116352	-2.764809
C	1.097696	0.761890	1.683373
C	0.686639	-0.214401	-0.439010
C	-0.263940	0.855248	1.911020
C	-0.680064	-0.144537	-0.233765
C	-1.154485	0.402143	0.949291
C	3.030530	-3.093993	-0.308051
C	1.612578	-3.792883	1.035665
C	-3.400603	0.554555	0.258702
C	-4.426330	-0.376325	0.249819
C	-3.356977	1.559818	-0.698462
C	-5.418765	-0.301798	-0.715132
C	-4.342055	1.629224	-1.668248
C	-5.369439	0.697444	-1.672878
H	2.518665	1.397543	-2.300251
H	3.682756	-0.858973	2.065282
H	4.759642	-1.178477	0.699777
H	4.566717	2.716339	-0.683278
H	2.808036	2.782347	-0.455551
H	4.677985	2.072953	-3.282263
H	5.544177	0.920716	-2.260559
H	4.443592	0.345892	-3.520640
H	1.046186	-0.658637	-1.356604
H	-0.637129	1.267366	2.838402
H	-1.356241	-0.527549	-0.985858
H	3.688040	-2.935714	-1.148247
H	0.842682	-4.400228	1.484727
H	-4.451730	-1.153997	1.001371
H	-2.560186	2.292294	-0.686283
H	-6.222578	-1.024542	-0.723183
H	-4.314721	2.411331	-2.414042

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	1.729621
Cl2	C27	1.727039
O3	C10	1.421826
O3	C9	1.399352
O4	C12	1.408057
O4	C9	1.391704
O5	C22	1.365797
O5	C19	1.358669
N6	C11	1.436951
N6	C20	1.341847
N6	N7	1.336325
N7	C21	1.309491
N8	C21	1.350198
N8	C20	1.307797
C9	C11	1.530165
C9	C13	1.525374
C10	C12	1.543350
C10	C14	1.512884
C10	H28	1.096807
C11	H30	1.091126
C11	H29	1.087596
C12	H32	1.095541
C12	H31	1.091717
C13	C15	1.393936
C13	C16	1.390464
C14	H34	1.091100
C14	H33	1.090629
C14	H35	1.090088
C15	C17	1.383688
C16	C18	1.383793
C16	H36	1.081017
C17	C19	1.386830
C17	H37	1.081272
C18	C19	1.386923
C18	H38	1.081461
C20	H39	1.078564
C21	H40	1.078547
C22	C24	1.388748
C22	C23	1.385183
C23	C25	1.386222
C23	H41	1.081781
C24	C26	1.384081
C24	H42	1.082379
C25	C27	1.384989
C25	H43	1.080990
C26	C27	1.386994
C26	H44	1.081040

Total SCF energy

	Value	Units
Total Energy	-2044.66868279	Eh
Nuclear Repulsion	2757.72322652	Eh
Electronic Energy	-4802.39190931	Eh
One Electron Energy	-8285.80440937	Eh
Two Electron Energy	3483.41250006	Eh
Potential Energy	-4083.38436146	Eh
Kinetic Energy	2038.71567867	Eh
Virial Ratio	2.00291998
Dispersion correction	-0.025151217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.47403	-22.88540	0.58863
y	0.30409	0.93282	1.23691
z	-10.92475	10.05364	-0.87112
μ [Debye]			4.12624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66868279	Eh
Final Single Point Energy	-2044.69383401
Nuclear Repulsion	2757.72322652	Eh
Dispersion correction	-0.025151217	Eh

Report data

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