dimethenamid_CONF38_gas

Title:	dimethenamid_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368267
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_CONF38_gas
Cl	0.917074	2.315004	2.297831
S	2.480485	-0.133061	-1.775073
O	-2.237276	-1.514903	-1.667622
O	-2.247490	1.215567	1.528026
N	-0.688564	-0.073138	0.514639
C	-1.577655	-1.246464	0.622366
C	0.589024	-0.182710	-0.083299
C	-2.716062	-1.203632	-0.389523
C	-0.821663	-2.563610	0.539562
C	1.756451	-0.610522	0.633665
C	0.827364	0.116431	-1.397400
C	-1.151845	1.106314	1.020553
C	2.844920	-0.634649	-0.178623
C	1.789576	-0.980435	2.083368
C	-0.111765	0.632074	-2.432097
C	-0.237534	2.319009	0.933521
C	-3.221906	-1.421826	-2.653613
H	-2.049627	-1.184135	1.605488
H	-3.477328	-1.933582	-0.070980
H	-3.201536	-0.219560	-0.372198
H	-0.111830	-2.671124	1.356861
H	-0.289334	-2.686779	-0.400997
H	-1.537231	-3.382017	0.624986
H	3.853523	-0.910236	0.087348
H	0.872187	-0.693553	2.592832
H	1.925011	-2.054591	2.216982
H	2.610539	-0.480008	2.594704
H	-0.353829	-0.132261	-3.169827
H	-1.047590	0.951456	-1.979616
H	0.314849	1.484493	-2.961650
H	0.341709	2.370799	0.015688
H	-0.853672	3.208584	1.031278
H	-4.051351	-2.120075	-2.480955
H	-2.764467	-1.667527	-3.611665
H	-3.647202	-0.411757	-2.722974

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	1.787310
S2	C11	1.713970
S2	C13	1.712617
O3	C8	1.399880
O3	C17	1.396545
O4	C12	1.212396
N5	C12	1.364436
N5	C6	1.476070
N5	C7	1.414838
C6	C8	1.523721
C6	C9	1.520939
C6	H18	1.092324
C7	C11	1.368632
C7	C10	1.435251
C8	H20	1.097444
C8	H19	1.101736
C9	H23	1.090470
C9	H21	1.087842
C9	H22	1.087748
C10	C13	1.358366
C10	C14	1.496520
C11	C15	1.489446
C12	C16	1.521239
C13	H24	1.078874
C14	H27	1.088977
C14	H26	1.090874
C14	H25	1.087868
C15	H28	1.089518
C15	H30	1.090433
C15	H29	1.087434
C16	H31	1.086564
C16	H32	1.086520
C17	H34	1.089717
C17	H33	1.097880
C17	H35	1.098147

Total SCF energy

	Value	Units
Total Energy	-1531.79143969	Eh
Nuclear Repulsion	1610.57908735	Eh
Electronic Energy	-3142.37052704	Eh
One Electron Energy	-5303.88541504	Eh
Two Electron Energy	2161.51488800	Eh
Potential Energy	-3059.25033339	Eh
Kinetic Energy	1527.45889370	Eh
Virial Ratio	2.00283644
Dispersion correction	-0.021726779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.59413	13.67569	0.08156
y	-15.04972	14.44113	-0.60859
z	-8.79060	7.82103	-0.96957
μ [Debye]			2.91710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79143969	Eh
Final Single Point Energy	-1531.81316647
Nuclear Repulsion	1610.57908735	Eh
Dispersion correction	-0.021726779	Eh

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