propiconazole_RR_CONF211_gas

Title:	propiconazole_RR_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207393
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF211_gas
Cl	0.529711	-1.296864	2.345052
Cl	1.426827	-5.380648	-0.957032
O	-0.779174	0.708476	0.640947
O	-0.052122	1.080372	-1.450587
N	1.315283	2.644380	0.440683
N	0.925170	3.148697	1.615086
N	0.936439	4.747843	0.041776
C	0.295098	0.509996	-0.220002
C	-1.768536	1.514830	0.018917
C	-1.445399	1.310806	-1.455850
C	-3.138835	1.053881	0.483289
C	1.556986	1.239007	0.271459
C	0.575493	-0.981412	-0.369440
C	-4.277183	2.017354	0.159642
C	0.687894	-1.849306	0.716159
C	0.755258	-1.520901	-1.638828
C	-4.584466	2.192270	-1.321964
C	0.948711	-3.200193	0.540719
C	1.015793	-2.865658	-1.838440
C	1.309025	3.612522	-0.489251
C	1.107199	-3.700723	-0.739383
C	0.712215	4.409570	1.330364
H	-1.621254	2.566442	0.303219
H	-1.989519	0.452333	-1.870282
H	-1.644049	2.184407	-2.075232
H	-3.089960	0.928240	1.567369
H	-3.349588	0.062906	0.067477
H	2.358566	1.095623	-0.455281
H	1.889328	0.836941	1.225896
H	-4.063782	2.992854	0.606703
H	-5.175362	1.652498	0.662873
H	0.685471	-0.871806	-2.500009
H	-3.783186	2.703475	-1.856484
H	-4.751639	1.231255	-1.812019
H	-5.484537	2.790386	-1.463111
H	1.026499	-3.852012	1.399069
H	1.145192	-3.256130	-2.837820
H	1.584882	3.443944	-1.518225
H	0.391719	5.114839	2.081033

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	1.727283
Cl2	C21	1.723856
O3	C9	1.419847
O3	C8	1.390931
O4	C10	1.412214
O4	C8	1.400082
N5	C12	1.436012
N5	C20	1.342429
N5	N6	1.336318
N6	C22	1.310045
N7	C22	1.350986
N7	C20	1.307579
C8	C12	1.537970
C8	C13	1.524877
C9	C10	1.523477
C9	C11	1.518498
C9	H23	1.099276
C10	H24	1.097632
C10	H25	1.089162
C11	C14	1.526062
C11	H27	1.095147
C11	H26	1.092430
C12	H28	1.091440
C12	H29	1.087685
C13	C15	1.394417
C13	C16	1.390938
C14	C17	1.523212
C14	H30	1.094077
C14	H31	1.092285
C15	C18	1.386975
C16	C19	1.384231
C16	H32	1.080661
C17	H34	1.091627
C17	H33	1.090455
C17	H35	1.089859
C18	C21	1.383586
C18	H36	1.080594
C19	C21	1.383335
C19	H37	1.080728
C20	H38	1.078565
C22	H39	1.078715

Total SCF energy

	Value	Units
Total Energy	-1817.01677004	Eh
Nuclear Repulsion	2163.38892563	Eh
Electronic Energy	-3980.40569568	Eh
One Electron Energy	-6791.97897647	Eh
Two Electron Energy	2811.57328079	Eh
Potential Energy	-3628.92891400	Eh
Kinetic Energy	1811.91214395	Eh
Virial Ratio	2.00281726
Dispersion correction	-0.021853028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.86962	26.29959	-0.57004
y	27.69889	-28.20289	-0.50401
z	-9.90814	8.96611	-0.94203
μ [Debye]			3.07798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01677004	Eh
Nuclear Repulsion	2163.38892563	Eh
Dispersion correction	-0.021853028	Eh

Report data

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