triadimenol_RR_CONF37_gas

Title:	triadimenol_RR_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205779
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF37_gas
Cl	-5.402052	0.019679	0.414555
O	3.533208	0.640389	-0.162345
O	0.308890	-0.856936	-0.547188
N	0.982034	1.373615	-0.599656
N	1.446930	1.656469	-1.823276
N	0.206218	3.354291	-1.048575
C	3.100374	-1.483475	0.811505
C	2.632573	-0.427370	-0.216486
C	1.190705	0.081956	0.011137
C	4.484700	-1.971242	0.368356
C	3.212266	-0.885892	2.216732
C	2.164509	-2.693744	0.852173
C	0.235453	2.397194	-0.158918
C	-1.018627	-0.644606	-0.305722
C	0.961192	2.853060	-2.047434
C	-1.573567	-0.952219	0.929190
C	-1.816167	-0.129637	-1.316779
C	-2.925303	-0.747165	1.153669
C	-3.169461	0.071018	-1.098420
C	-3.716556	-0.235067	0.137594
H	2.633387	-0.903797	-1.208342
H	0.986767	0.229519	1.078653
H	5.217007	-1.166213	0.357283
H	4.846578	-2.744842	1.048076
H	4.448418	-2.408589	-0.632059
H	3.609272	-1.633747	2.905781
H	2.243533	-0.577995	2.618408
H	3.877384	-0.023678	2.244283
H	1.995052	-3.115869	-0.139044
H	1.189801	-2.468074	1.284142
H	2.610836	-3.474652	1.470335
H	3.428519	1.160065	-0.966095
H	-0.257818	2.398196	0.801128
H	1.165379	3.388597	-2.961390
H	-0.957381	-1.370141	1.715593
H	-1.375612	0.109592	-2.275858
H	-3.361025	-0.991775	2.112263
H	-3.793349	0.470765	-1.885321

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	C20	1.726992
O2	C8	1.397921
O2	H32	0.962828
O3	C9	1.403867
O3	C14	1.365903
N4	C9	1.443951
N4	C13	1.341397
N4	N5	1.339172
N5	C15	1.310732
N6	C15	1.348680
N6	C13	1.307050
C7	C8	1.546273
C7	C10	1.533185
C7	C11	1.531107
C7	C12	1.530441
C8	C9	1.546030
C8	H21	1.100346
C9	H22	1.096793
C10	H25	1.092437
C10	H24	1.091527
C10	H23	1.088333
C11	H27	1.092972
C11	H26	1.091645
C11	H28	1.089291
C12	H31	1.091398
C12	H29	1.090604
C12	H30	1.089761
C13	H33	1.079354
C14	C16	1.388377
C14	C17	1.386903
C15	H34	1.078799
C16	C18	1.385506
C16	H35	1.082947
C17	C19	1.385405
C17	H36	1.082198
C18	C20	1.385906
C18	H37	1.081013
C19	C20	1.385905
C19	H38	1.080855

Total SCF energy

	Value	Units
Total Energy	-1319.30330444	Eh
Nuclear Repulsion	1740.46080107	Eh
Electronic Energy	-3059.76410550	Eh
One Electron Energy	-5261.10224006	Eh
Two Electron Energy	2201.33813456	Eh
Potential Energy	-2634.26644657	Eh
Kinetic Energy	1314.96314214	Eh
Virial Ratio	2.00330060
Dispersion correction	-0.020810158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.07935	-34.89803	0.18133
y	-13.15833	12.55827	-0.60006
z	7.65243	-7.28034	0.37209
μ [Debye]			1.85290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30330444	Eh
Final Single Point Energy	-1319.32411459
Nuclear Repulsion	1740.46080107	Eh
Dispersion correction	-0.020810158	Eh

Report data

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