propiconazole_RS_CONF208_water

Title:	propiconazole_RS_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434553
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF208_water
Cl	0.894152	-0.979865	-2.177586
Cl	5.689815	-0.482594	0.091683
O	-1.020590	-0.660804	0.034948
O	-0.644612	0.813303	1.668040
N	-2.058061	1.889835	-0.576422
N	-2.653278	2.683697	0.317570
N	-4.178931	1.724422	-1.022360
C	-0.278503	0.473110	0.365996
C	-1.509023	-1.281933	1.225165
C	-0.928250	-0.405594	2.334175
C	-3.026465	-1.315702	1.219566
C	-0.642706	1.636260	-0.558769
C	1.224082	0.201735	0.269156
C	-3.642077	-2.076962	0.050312
C	1.819930	-0.433000	-0.819471
C	2.065441	0.634305	1.289571
C	-3.377010	-3.574596	0.091344
C	3.189222	-0.645820	-0.884021
C	3.434237	0.429464	1.256339
C	-2.978288	1.314796	-1.350681
C	3.984269	-0.215026	0.163102
C	-3.915495	2.552310	0.006540
H	-1.101096	-2.294594	1.284733
H	-1.633315	-0.205043	3.140236
H	-0.021838	-0.841327	2.766550
H	-3.404507	-0.288243	1.237126
H	-3.348362	-1.775893	2.159612
H	-0.320349	1.427309	-1.577258
H	-0.127367	2.539985	-0.236799
H	-3.282042	-1.661241	-0.893197
H	-4.720985	-1.905594	0.059141
H	1.648738	1.150046	2.143094
H	-3.781360	-4.021987	1.000876
H	-3.842329	-4.079086	-0.756237
H	-2.312058	-3.807702	0.056927
H	3.623661	-1.144135	-1.739243
H	4.053934	0.773670	2.072027
H	-2.729193	0.636161	-2.150439
H	-4.684501	3.086289	0.542257

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	1.732225
Cl2	C21	1.727883
O3	C8	1.395008
O3	C9	1.428630
O4	C8	1.394663
O4	C10	1.417708
N5	C20	1.333028
N5	N6	1.335560
N5	C12	1.437999
N6	C22	1.306596
N7	C22	1.346637
N7	C20	1.310394
C8	C13	1.529962
C8	C12	1.529952
C9	H23	1.093360
C9	C11	1.517828
C9	C10	1.528126
C10	H25	1.094712
C10	H24	1.089528
C11	H27	1.095025
C11	C14	1.525008
C11	H26	1.094941
C12	H28	1.088529
C12	H29	1.089017
C13	C16	1.391491
C13	C15	1.393927
C14	H31	1.092468
C14	H30	1.092089
C14	C17	1.521464
C15	C18	1.387235
C16	C19	1.384437
C16	H32	1.080801
C17	H33	1.091286
C17	H34	1.090608
C17	H35	1.090709
C18	H36	1.080953
C18	C21	1.383528
C19	H37	1.080671
C19	C21	1.383138
C20	H38	1.078057
C22	H39	1.078655

Solvation input


CPCM Dielectric	-0.02691102Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03461588	Eh
Nuclear Repulsion	2186.50773168	Eh
Electronic Energy	-4003.54234757	Eh
One Electron Energy	-6838.34517489	Eh
Two Electron Energy	2834.80282732	Eh
Potential Energy	-3628.97155935	Eh
Kinetic Energy	1811.93694346	Eh
Virial Ratio	2.00281338
Dispersion correction	-0.022969327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.32788	34.36716	1.03928
y	-9.40254	8.51006	-0.89248
z	11.34533	-10.53265	0.81268
μ [Debye]			4.04862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03461588	Eh
Final Single Point Energy	-1817.05758521
CPCM Dielectric	-0.02691102	Eh
Nuclear Repulsion	2186.50773168	Eh
Dispersion correction	-0.022969327	Eh

Report data

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