dimethenamid_CONF107_gas

Title:	dimethenamid_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368285
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_CONF107_gas
Cl	-0.447453	3.499963	1.715657
S	2.895054	-0.499716	-1.551810
O	-2.278300	-1.364844	-1.680537
O	-1.881948	1.003936	1.662930
N	-0.460160	-0.275420	0.451519
C	-1.375393	-1.429990	0.541467
C	0.857043	-0.422235	-0.041831
C	-2.615165	-1.249744	-0.326269
C	-0.677502	-2.744708	0.225545
C	1.955204	-0.784711	0.809117
C	1.213178	-0.225828	-1.346415
C	-0.839747	0.886542	1.066817
C	3.115230	-0.865272	0.109361
C	1.827020	-1.011910	2.280109
C	0.360420	0.175254	-2.499173
C	0.148784	2.042711	0.913453
C	-3.364388	-1.151186	-2.533126
H	-1.737920	-1.470817	1.572622
H	-3.340406	-2.026724	-0.036082
H	-3.089663	-0.284276	-0.114387
H	-0.283982	-2.778332	-0.788016
H	-1.399760	-3.555279	0.327688
H	0.140078	-2.952321	0.913740
H	4.094062	-1.115914	0.487391
H	2.786640	-1.275481	2.721386
H	1.461453	-0.123635	2.799544
H	1.126818	-1.816891	2.508198
H	0.878117	0.881503	-3.147665
H	0.073167	-0.686566	-3.101617
H	-0.558215	0.639550	-2.150032
H	1.123460	1.794996	1.333073
H	0.306067	2.267735	-0.141464
H	-3.006927	-1.229594	-3.559485
H	-3.810172	-0.157326	-2.398505
H	-4.159357	-1.894523	-2.389019

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	1.767092
S2	C11	1.716365
S2	C13	1.715109
O3	C8	1.400274
O3	C17	1.397192
O4	C12	1.206364
N5	C12	1.368515
N5	C6	1.476067
N5	C7	1.414204
C6	C9	1.521625
C6	H18	1.093789
C6	C8	1.523971
C7	C11	1.366509
C7	C10	1.435778
C8	H19	1.101763
C8	H20	1.096435
C9	H21	1.087793
C9	H22	1.090466
C9	H23	1.088647
C10	C13	1.357133
C10	C14	1.493944
C11	C15	1.488930
C12	C16	1.528869
C13	H24	1.078814
C14	H25	1.088607
C14	H27	1.091010
C14	H26	1.092009
C15	H28	1.089651
C15	H29	1.090040
C15	H30	1.086904
C16	H31	1.089696
C16	H32	1.090057
C17	H33	1.089651
C17	H34	1.097544
C17	H35	1.097858

Total SCF energy

	Value	Units
Total Energy	-1531.79191885	Eh
Nuclear Repulsion	1581.10688166	Eh
Electronic Energy	-3112.89880051	Eh
One Electron Energy	-5244.77691423	Eh
Two Electron Energy	2131.87811372	Eh
Potential Energy	-3059.24997899	Eh
Kinetic Energy	1527.45806014	Eh
Virial Ratio	2.00283730
Dispersion correction	-0.020612861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.46089	9.02312	0.56223
y	-19.55868	18.34669	-1.21199
z	-7.22836	6.39273	-0.83563
μ [Debye]			4.00548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79191885	Eh
Final Single Point Energy	-1531.81253171
Nuclear Repulsion	1581.10688166	Eh
Dispersion correction	-0.020612861	Eh

Report data

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