propiconazole_RR_CONF123_gas

Title:	propiconazole_RR_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207439
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF123_gas
Cl	0.107358	-1.142450	2.393212
Cl	0.965709	-5.343650	-0.763962
O	-0.663367	1.033114	0.594376
O	0.200373	1.218885	-1.446459
N	1.648475	2.668730	0.491306
N	2.200300	3.458250	-0.434510
N	1.133989	4.687039	1.109346
C	0.419532	0.653294	-0.195675
C	-1.784740	1.290422	-0.239019
C	-1.193423	1.220391	-1.655876
C	-2.899121	0.287855	0.008830
C	1.708251	1.239361	0.388024
C	0.542124	-0.868113	-0.295515
C	-4.154666	0.555832	-0.819180
C	0.411361	-1.727459	0.794188
C	0.838773	-1.444103	-1.527486
C	-4.862109	1.861806	-0.479311
C	0.538335	-3.101978	0.655369
C	0.971108	-2.811512	-1.691350
C	1.008754	3.418979	1.402119
C	0.812323	-3.635854	-0.591100
C	1.870856	4.656456	-0.022348
H	-2.127799	2.303840	-0.009491
H	-1.517677	0.309714	-2.177004
H	-1.448105	2.079491	-2.275998
H	-3.154926	0.297649	1.071753
H	-2.524489	-0.716826	-0.210118
H	2.551098	0.984613	-0.252249
H	1.890809	0.807894	1.372342
H	-4.846925	-0.274319	-0.663606
H	-3.913868	0.535549	-1.887020
H	0.968736	-0.801214	-2.387241
H	-4.258309	2.738335	-0.716888
H	-5.794259	1.956319	-1.035803
H	-5.107394	1.911992	0.582657
H	0.426580	-3.745839	1.516059
H	1.196835	-3.228106	-2.662663
H	0.482976	2.999841	2.245248
H	2.176392	5.544278	-0.553450

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	1.729604
Cl2	C21	1.723362
O3	C9	1.420645
O3	C8	1.393239
O4	C10	1.409441
O4	C8	1.390102
N5	C12	1.434342
N5	C20	1.342273
N5	N6	1.336034
N6	C22	1.309240
N7	C22	1.350792
N7	C20	1.307431
C8	C12	1.531331
C8	C13	1.529600
C9	C10	1.536894
C9	C11	1.519347
C9	H23	1.094253
C10	H24	1.098202
C10	H25	1.089710
C11	C14	1.527680
C11	H27	1.094382
C11	H26	1.093315
C12	H29	1.090125
C12	H28	1.088686
C13	C15	1.393925
C13	C16	1.391947
C14	C17	1.523665
C14	H31	1.094841
C14	H30	1.092051
C15	C18	1.387334
C16	C19	1.383536
C16	H32	1.081377
C17	H35	1.091082
C17	H33	1.090560
C17	H34	1.089734
C18	C21	1.383394
C18	H36	1.080663
C19	C21	1.383945
C19	H37	1.080718
C20	H38	1.078418
C22	H39	1.078726

Total SCF energy

	Value	Units
Total Energy	-1817.01668260	Eh
Nuclear Repulsion	2168.77945338	Eh
Electronic Energy	-3985.79613598	Eh
One Electron Energy	-6802.54626451	Eh
Two Electron Energy	2816.75012853	Eh
Potential Energy	-3628.94058778	Eh
Kinetic Energy	1811.92390518	Eh
Virial Ratio	2.00281070
Dispersion correction	-0.022023109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.10365	24.14676	-0.95689
y	22.02311	-23.08881	-1.06570
z	-9.78151	9.26487	-0.51664
μ [Debye]			3.87012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0166826	Eh
Final Single Point Energy	-1817.03870571
Nuclear Repulsion	2168.77945338	Eh
Dispersion correction	-0.022023109	Eh

Report data

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