dimethenamid_CONF127_water

Title:	dimethenamid_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368226
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF127_water
Cl	0.278759	3.424261	2.332134
S	2.672186	-0.382599	-1.784363
O	-2.775744	-2.316964	-1.347707
O	-1.810402	1.635118	1.459526
N	-0.591332	0.124187	0.302716
C	-1.776727	-0.727904	0.092315
C	0.671720	-0.231555	-0.233693
C	-1.576921	-1.611334	-1.134851
C	-2.110451	-1.549281	1.331609
C	1.611556	-1.080787	0.441177
C	1.105214	0.229079	-1.446165
C	-0.737524	1.265963	1.014139
C	2.738634	-1.243133	-0.298874
C	1.388454	-1.688602	1.785575
C	0.417229	1.149747	-2.391127
C	0.539161	2.072979	1.206792
C	-2.671648	-3.232724	-2.412679
H	-2.610214	-0.055704	-0.124299
H	-1.334387	-1.000631	-2.014590
H	-0.742908	-2.309959	-0.980268
H	-2.129713	-0.930910	2.227186
H	-1.386141	-2.348102	1.486508
H	-3.094689	-2.004599	1.235370
H	3.615139	-1.819921	-0.043926
H	0.888763	-0.994295	2.461310
H	0.767214	-2.581834	1.722856
H	2.332727	-1.979466	2.241652
H	0.265997	0.686821	-3.366993
H	-0.559540	1.436995	-2.005115
H	0.993419	2.062385	-2.549103
H	1.343228	1.457406	1.606792
H	0.877218	2.489264	0.257955
H	-2.415015	-2.738108	-3.356264
H	-3.638721	-3.719863	-2.532181
H	-1.917071	-4.002875	-2.217034

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	C16	1.777686
S2	C13	1.718026
S2	C11	1.715788
O3	C8	1.407266
O3	C17	1.408410
O4	C12	1.218898
N5	C12	1.353199
N5	C6	1.474954
N5	C7	1.417599
C6	C8	1.525224
C6	H18	1.092463
C6	C9	1.523772
C7	C11	1.367549
C7	C10	1.435248
C8	H19	1.098054
C8	H20	1.098886
C9	H21	1.088491
C9	H22	1.089373
C9	H23	1.088715
C10	C13	1.358064
C10	C14	1.492186
C11	C15	1.487920
C12	C16	1.522601
C13	H24	1.079789
C14	H26	1.089833
C14	H27	1.088237
C14	H25	1.090124
C15	H29	1.088850
C15	H30	1.090807
C15	H28	1.090636
C16	H32	1.089893
C16	H31	1.088785
C17	H33	1.095837
C17	H34	1.089411
C17	H35	1.095808

Solvation input


CPCM Dielectric	-0.03559907Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.80531304	Eh
Nuclear Repulsion	1563.64800321	Eh
Electronic Energy	-3095.45331625	Eh
One Electron Energy	-5209.22967025	Eh
Two Electron Energy	2113.77635400	Eh
Potential Energy	-3059.21183038	Eh
Kinetic Energy	1527.40651733	Eh
Virial Ratio	2.00287991
Dispersion correction	-0.020014783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.74142	10.66269	1.92127
y	-21.90451	19.95012	-1.95439
z	-8.71018	6.86327	-1.84691
μ [Debye]			8.40023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80531304	Eh
Final Single Point Energy	-1531.82532783
CPCM Dielectric	-0.03559907	Eh
Nuclear Repulsion	1563.64800321	Eh
Dispersion correction	-0.020014783	Eh

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