ethaboxam_CONF190_water

Title:	ethaboxam_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396963
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF190_water
S	-2.256990	-0.041610	1.346420
S	3.616960	1.042382	-1.009714
O	0.426104	-0.928025	1.666693
N	1.108854	-1.090641	-0.476554
N	-3.067239	0.224852	-1.086155
N	-4.685082	0.712955	0.519942
N	3.601280	-2.783778	-1.973747
C	-1.780401	-0.184939	-1.164463
C	-1.147560	-0.386467	0.041339
C	-1.195593	-0.331206	-2.534492
C	2.472397	-1.365672	-0.088244
C	-3.459683	0.340523	0.164267
C	0.174271	-0.809280	0.468345
C	3.304926	-0.148246	0.196699
C	-0.451174	0.927273	-2.981631
C	-5.124740	0.843939	1.893813
C	3.901018	0.175153	1.376700
C	-6.603461	1.159866	1.953067
C	4.615101	1.401980	1.311024
C	3.097608	-2.169511	-1.141937
C	4.543302	1.980546	0.082167
H	-0.547493	-1.206849	-2.598698
H	-2.015673	-0.523588	-3.226204
H	2.465953	-1.979644	0.815821
H	0.957181	-0.802504	-1.430566
H	-0.059464	0.797570	-3.989938
H	0.387848	1.166684	-2.327342
H	-1.116732	1.790041	-2.988831
H	-5.329404	0.940773	-0.223202
H	-4.927417	-0.088720	2.431048
H	-4.555709	1.631704	2.396767
H	3.833106	-0.443961	2.260339
H	-7.198120	0.370764	1.492781
H	-6.916955	1.252803	2.991356
H	-6.830743	2.100651	1.451083
H	5.155975	1.832123	2.141306
H	4.987420	2.909145	-0.243504

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.747283
S1	C12	1.729156
S2	C14	1.723483
S2	C21	1.711860
O3	C13	1.230268
N4	C11	1.444187
N4	H25	1.008051
N4	C13	1.358471
N5	C12	1.315655
N5	C8	1.352780
N6	C16	1.448440
N6	H29	1.009611
N6	C12	1.329215
N7	C20	1.150181
C8	C10	1.496788
C8	C9	1.376612
C9	C13	1.452013
C10	C15	1.529007
C10	H22	1.091287
C10	H23	1.089958
C11	C14	1.502140
C11	H24	1.092857
C11	C20	1.465372
C14	C17	1.360998
C15	H27	1.090582
C15	H26	1.089469
C15	H28	1.089673
C16	C18	1.513254
C16	H31	1.094227
C16	H30	1.094263
C17	C19	1.421032
C17	H32	1.081079
C18	H33	1.090030
C18	H34	1.088559
C18	H35	1.090285
C19	C21	1.360141
C19	H36	1.080248
C21	H37	1.079629

Solvation input


CPCM Dielectric	-0.04383735Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85226914	Eh
Nuclear Repulsion	1887.48187064	Eh
Electronic Energy	-3521.33413979	Eh
One Electron Energy	-5989.06337326	Eh
Two Electron Energy	2467.72923347	Eh
Potential Energy	-3262.71236564	Eh
Kinetic Energy	1628.86009650	Eh
Virial Ratio	2.00306483
Dispersion correction	-0.016870206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.07744	18.96543	-2.11202
y	8.93806	-7.00052	1.93754
z	-0.47326	0.81574	0.34248
μ [Debye]			7.33694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85226914	Eh
Final Single Point Energy	-1633.86913935
CPCM Dielectric	-0.04383735	Eh
Nuclear Repulsion	1887.48187064	Eh
Dispersion correction	-0.016870206	Eh

Report data

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