dimethenamid_CONF86_gas

Title:	dimethenamid_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368260
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_CONF86_gas
Cl	-0.460625	3.502842	1.628364
S	2.980385	-0.463191	-1.505542
O	-2.428547	-1.238409	-1.604306
O	-1.833168	0.970471	1.668382
N	-0.434456	-0.285329	0.402956
C	-1.324251	-1.458351	0.517828
C	0.896414	-0.425335	-0.057819
C	-2.643623	-1.257105	-0.220018
C	-0.642071	-2.737974	0.055443
C	1.970247	-0.794745	0.820444
C	1.289139	-0.210864	-1.348501
C	-0.811127	0.868957	1.035919
C	3.152488	-0.851409	0.156961
C	1.791785	-1.058394	2.279988
C	0.465845	0.225138	-2.509501
C	0.155362	2.039511	0.852177
C	-3.607140	-1.061172	-2.335406
H	-1.589962	-1.569292	1.574206
H	-3.304141	-2.093394	0.059294
H	-3.137361	-0.339798	0.117047
H	-0.354408	-2.700285	-0.993121
H	-1.339195	-3.567381	0.178765
H	0.245545	-2.972274	0.640859
H	4.120492	-1.104086	0.560819
H	2.736661	-1.326548	2.749267
H	1.401170	-0.185166	2.806536
H	1.090502	-1.874278	2.462512
H	0.665495	-0.380549	-3.393619
H	-0.591109	0.129233	-2.275385
H	0.670610	1.264317	-2.774501
H	1.135710	1.815614	1.272569
H	0.302708	2.245657	-0.207820
H	-3.347902	-1.045407	-3.393433
H	-4.111549	-0.118499	-2.088845
H	-4.323116	-1.876554	-2.169816

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	1.767270
S2	C13	1.715881
S2	C11	1.717162
O3	C17	1.398214
O3	C8	1.401021
O4	C12	1.206185
N5	C12	1.369270
N5	C6	1.476791
N5	C7	1.415320
C6	H18	1.094918
C6	C9	1.522040
C6	C8	1.525011
C7	C11	1.366049
C7	C10	1.435593
C8	H19	1.101671
C8	H20	1.094917
C9	H21	1.087960
C9	H22	1.090461
C9	H23	1.088793
C10	C14	1.493864
C10	C13	1.356877
C11	C15	1.488567
C12	C16	1.529071
C13	H24	1.078878
C14	H25	1.088540
C14	H27	1.091228
C14	H26	1.091952
C15	H30	1.091809
C15	H28	1.090129
C15	H29	1.086812
C16	H32	1.089863
C16	H31	1.089927
C17	H34	1.097202
C17	H33	1.089437
C17	H35	1.097675

Total SCF energy

	Value	Units
Total Energy	-1531.79210489	Eh
Nuclear Repulsion	1579.03089719	Eh
Electronic Energy	-3110.82300208	Eh
One Electron Energy	-5240.64767911	Eh
Two Electron Energy	2129.82467703	Eh
Potential Energy	-3059.24628332	Eh
Kinetic Energy	1527.45417843	Eh
Virial Ratio	2.00283997
Dispersion correction	-0.020293718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.85735	9.38851	0.53115
y	-19.67520	18.43835	-1.23685
z	-6.83509	6.05658	-0.77851
μ [Debye]			3.95247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79210489	Eh
Final Single Point Energy	-1531.81239861
Nuclear Repulsion	1579.03089719	Eh
Dispersion correction	-0.020293718	Eh

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