dimethenamid_CONF27_gas

Title:	dimethenamid_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368275
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_CONF27_gas
Cl	0.907921	2.361906	2.206108
S	2.614765	-0.111429	-1.696271
O	-2.490300	-1.366070	-1.609310
O	-2.186273	1.131900	1.560586
N	-0.667735	-0.110500	0.431280
C	-1.515632	-1.311682	0.584976
C	0.638389	-0.204423	-0.107993
C	-2.791687	-1.237577	-0.246807
C	-0.758747	-2.596694	0.282550
C	1.775903	-0.601816	0.671000
C	0.937961	0.092379	-1.409803
C	-1.124619	1.051897	0.981132
C	2.908221	-0.593621	-0.079349
C	1.731063	-0.984611	2.116461
C	0.037179	0.608500	-2.477853
C	-0.246816	2.287136	0.845449
C	-3.626804	-1.343969	-2.422384
H	-1.842489	-1.340339	1.628638
H	-3.444933	-2.060457	0.084900
H	-3.333503	-0.306957	-0.045717
H	-1.445116	-3.437192	0.390855
H	0.062631	-2.761372	0.976506
H	-0.362127	-2.620688	-0.730345
H	3.907256	-0.844975	0.241171
H	2.575238	-0.561554	2.658797
H	0.824749	-0.626143	2.600789
H	1.769738	-2.067847	2.244643
H	0.271095	0.168939	-3.447480
H	-0.996835	0.367103	-2.248241
H	0.125209	1.692447	-2.584872
H	0.328621	2.325870	-0.075266
H	-0.889120	3.161308	0.914150
H	-4.312035	-2.171310	-2.196946
H	-3.300924	-1.442307	-3.457457
H	-4.191836	-0.407973	-2.324252

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	1.786169
S2	C11	1.713264
S2	C13	1.712619
O3	C17	1.397576
O3	C8	1.401342
O4	C12	1.212137
N5	C6	1.478306
N5	C12	1.364642
N5	C7	1.416191
C6	C8	1.525015
C6	H18	1.094023
C6	C9	1.521707
C7	C11	1.368409
C7	C10	1.434813
C8	H20	1.095470
C8	H19	1.101767
C9	H23	1.088044
C9	H21	1.090536
C9	H22	1.087821
C10	C14	1.495961
C10	C13	1.358394
C11	C15	1.489470
C12	C16	1.521435
C13	H24	1.078880
C14	H27	1.091479
C14	H26	1.088337
C14	H25	1.088916
C15	H28	1.090003
C15	H30	1.092769
C15	H29	1.086360
C16	H31	1.086436
C16	H32	1.086946
C17	H34	1.089607
C17	H33	1.097660
C17	H35	1.097716

Total SCF energy

	Value	Units
Total Energy	-1531.79140377	Eh
Nuclear Repulsion	1605.59434109	Eh
Electronic Energy	-3137.38574486	Eh
One Electron Energy	-5293.95118227	Eh
Two Electron Energy	2156.56543741	Eh
Potential Energy	-3059.24396487	Eh
Kinetic Energy	1527.45256110	Eh
Virial Ratio	2.00284057
Dispersion correction	-0.021235455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.34707	14.37131	0.02424
y	-15.51723	14.84300	-0.67422
z	-8.42848	7.51092	-0.91756
μ [Debye]			2.89483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79140377	Eh
Final Single Point Energy	-1531.81263923
Nuclear Repulsion	1605.59434109	Eh
Dispersion correction	-0.021235455	Eh

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