dimethenamid_CONF107_octanol

Title:	dimethenamid_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368254
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_octanol
Cl	-0.348357	3.548859	1.694740
S	2.782953	-0.491753	-1.651058
O	-2.204273	-1.522789	-1.668508
O	-1.879848	1.119538	1.636948
N	-0.484571	-0.237937	0.485202
C	-1.430443	-1.368446	0.599608
C	0.808723	-0.418883	-0.062492
C	-2.606894	-1.231320	-0.356242
C	-0.742101	-2.715499	0.448709
C	1.920943	-0.866770	0.728577
C	1.121646	-0.160776	-1.368931
C	-0.822579	0.942324	1.063812
C	3.050432	-0.955557	-0.020676
C	1.854769	-1.161734	2.194109
C	0.258985	0.364417	-2.462756
C	0.222349	2.044033	0.941557
C	-3.216987	-1.281386	-2.609901
H	-1.852838	-1.325189	1.606123
H	-3.392364	-1.928000	-0.027375
H	-3.036600	-0.223856	-0.293432
H	-0.238233	-2.839888	-0.508657
H	-1.495025	-3.500869	0.528861
H	-0.016444	-2.888353	1.242121
H	4.035064	-1.259386	0.303786
H	2.612426	-0.600697	2.741985
H	0.886278	-0.898216	2.618034
H	2.023904	-2.219191	2.401764
H	0.775596	1.134072	-3.036777
H	-0.032445	-0.421311	-3.161100
H	-0.649823	0.807823	-2.060350
H	1.152835	1.757506	1.431417
H	0.448231	2.257339	-0.102319
H	-2.835284	-1.546186	-3.596055
H	-3.521994	-0.227903	-2.630087
H	-4.112753	-1.885117	-2.416969

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	1.776933
S2	C11	1.717289
S2	C13	1.716043
O3	C17	1.403597
O3	C8	1.403246
O4	C12	1.215610
N5	C12	1.357223
N5	C6	1.478450
N5	C7	1.416093
C6	C9	1.520242
C6	H18	1.092411
C6	C8	1.522002
C7	C11	1.367963
C7	C10	1.436463
C8	H20	1.097076
C8	H19	1.100218
C9	H21	1.088993
C9	H22	1.090928
C9	H23	1.089018
C10	C14	1.496385
C10	C13	1.358311
C11	C15	1.488780
C12	C16	1.523346
C13	H24	1.080318
C14	H27	1.090845
C14	H26	1.089554
C14	H25	1.090401
C15	H28	1.090301
C15	H29	1.090864
C15	H30	1.088334
C16	H32	1.089128
C16	H31	1.089892
C17	H34	1.096934
C17	H33	1.090099
C17	H35	1.097320

Solvation input


CPCM Dielectric	-0.02552130Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.81336005	Eh
Nuclear Repulsion	1581.44732007	Eh
Electronic Energy	-3113.26068012	Eh
One Electron Energy	-5245.60969358	Eh
Two Electron Energy	2132.34901346	Eh
Potential Energy	-3059.21404661	Eh
Kinetic Energy	1527.40068657	Eh
Virial Ratio	2.00288901
Dispersion correction	-0.020682488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37903	9.25799	0.87896
y	-19.72992	18.22346	-1.50647
z	-6.74056	5.74862	-0.99194
μ [Debye]			5.10005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81336005	Eh
Final Single Point Energy	-1531.83404254
CPCM Dielectric	-0.0255213	Eh
Nuclear Repulsion	1581.44732007	Eh
Dispersion correction	-0.020682488	Eh

Report data

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