dimethenamid_CONF61_gas

Title:	dimethenamid_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265609
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF61_gas
Cl	0.060900	3.312965	0.703583
S	2.275465	-0.095856	-1.744325
O	-1.787137	-1.351898	-1.746355
O	-2.003182	1.148348	2.120724
N	-0.730286	-0.132581	0.756883
C	-1.826586	-1.114236	0.634433
C	0.477270	-0.286934	0.036347
C	-1.626223	-2.045926	-0.546236
C	-1.998048	-1.939390	1.906731
C	1.580488	-1.070419	0.515140
C	0.706434	0.306039	-1.174609
C	-0.947668	0.946473	1.563491
C	2.618373	-1.046610	-0.359596
C	1.591583	-1.805651	1.815719
C	-0.174249	1.200522	-1.973926
C	0.219268	1.899258	1.782059
C	-1.364765	-2.080186	-2.862709
H	-2.746859	-0.550108	0.465159
H	-0.638082	-2.528251	-0.489119
H	-2.369297	-2.853380	-0.462849
H	-2.900420	-2.547439	1.836130
H	-2.104600	-1.303981	2.781910
H	-1.155784	-2.612359	2.067910
H	3.573722	-1.536967	-0.256442
H	1.119936	-1.227499	2.611222
H	1.052912	-2.752632	1.749370
H	2.609368	-2.034305	2.127776
H	-0.360517	0.788554	-2.965539
H	-1.134703	1.333198	-1.484596
H	0.277432	2.183898	-2.098236
H	0.159457	2.265783	2.804326
H	1.197710	1.459258	1.607241
H	-1.913338	-3.024195	-2.977394
H	-0.292885	-2.312496	-2.818971
H	-1.549158	-1.472535	-3.748019

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	1.785149
S2	C11	1.716961
S2	C13	1.714349
O3	C17	1.398230
O3	C8	1.395655
O4	C12	1.210525
N5	C6	1.476656
N5	C7	1.414634
N5	C12	1.364635
C6	C9	1.526113
C6	C8	1.517291
C6	H18	1.092610
C7	C10	1.435333
C7	C11	1.367680
C8	H19	1.101055
C8	H20	1.100497
C9	H21	1.090405
C9	H23	1.090080
C9	H22	1.086755
C10	C14	1.494053
C10	C13	1.357547
C11	C15	1.488157
C12	C16	1.522272
C13	H24	1.078787
C14	H26	1.091486
C14	H25	1.090658
C14	H27	1.088829
C15	H28	1.089821
C15	H30	1.089264
C15	H29	1.086056
C16	H31	1.087634
C16	H32	1.086973
C17	H33	1.097833
C17	H34	1.097637
C17	H35	1.089502

Total SCF energy

	Value	Units
Total Energy	-1531.79089444	Eh
Nuclear Repulsion	1621.61561115	Eh
Electronic Energy	-3153.40650558	Eh
One Electron Energy	-5325.76500558	Eh
Two Electron Energy	2172.35850000	Eh
Potential Energy	-3059.26052702	Eh
Kinetic Energy	1527.46963258	Eh
Virial Ratio	2.00282903
Dispersion correction	-0.022375616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.26651	7.19094	0.92443
y	-22.34644	20.77313	-1.57331
z	-0.31737	-0.07095	-0.38832
μ [Debye]			4.74211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79089444	Eh
Nuclear Repulsion	1621.61561115	Eh
Dispersion correction	-0.022375616	Eh

Report data

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