dimethenamid_CONF55_gas

Title:	dimethenamid_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265615
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF55_gas
Cl	-0.191671	2.955718	-0.161212
S	2.971488	-0.431932	-1.061686
O	-2.137147	-1.349245	-1.724361
O	-2.113381	0.888584	1.786048
N	-0.555676	-0.280969	0.631503
C	-1.457730	-1.448688	0.572281
C	0.802969	-0.392914	0.252564
C	-2.604386	-1.245736	-0.409894
C	-0.710735	-2.741935	0.283164
C	1.819248	-0.773266	1.192641
C	1.274757	-0.169113	-1.009259
C	-1.010042	0.824394	1.288999
C	3.040534	-0.831695	0.604493
C	1.555362	-1.033316	2.639860
C	0.540346	0.230399	-2.239966
C	-0.076419	2.023912	1.359283
C	-3.128621	-1.109481	-2.678857
H	-1.924588	-1.535703	1.557403
H	-3.361378	-2.019242	-0.202309
H	-3.089578	-0.278328	-0.233087
H	0.031404	-2.965571	1.047927
H	-0.209637	-2.732549	-0.681984
H	-1.427522	-3.563817	0.276889
H	3.981210	-1.084870	1.067970
H	2.462485	-1.348700	3.152926
H	1.184795	-0.143288	3.153983
H	0.806474	-1.813310	2.785709
H	1.083307	1.000771	-2.786486
H	0.395671	-0.620769	-2.905606
H	-0.438715	0.623247	-1.987493
H	-0.416226	2.668929	2.165191
H	0.970532	1.769256	1.506212
H	-3.947330	-1.838900	-2.619824
H	-2.671757	-1.188400	-3.664985
H	-3.566608	-0.107874	-2.580843

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	1.787023
S2	C11	1.717766
S2	C13	1.714856
O3	C8	1.398875
O3	C17	1.396986
O4	C12	1.211831
N5	C6	1.476745
N5	C7	1.414936
N5	C12	1.364030
C6	C8	1.523377
C6	C9	1.521209
C6	H18	1.093615
C7	C10	1.435700
C7	C11	1.365602
C8	H19	1.102016
C8	H20	1.096609
C9	H23	1.090556
C9	H21	1.088874
C9	H22	1.087519
C10	C14	1.493889
C10	C13	1.356787
C11	C15	1.487820
C12	C16	1.521655
C13	H24	1.078786
C14	H26	1.092608
C14	H27	1.091098
C14	H25	1.088842
C15	H29	1.090181
C15	H28	1.089479
C15	H30	1.084727
C16	H32	1.087448
C16	H31	1.086740
C17	H33	1.098099
C17	H35	1.097568
C17	H34	1.089679

Total SCF energy

	Value	Units
Total Energy	-1531.79282668	Eh
Nuclear Repulsion	1612.52395442	Eh
Electronic Energy	-3144.31678110	Eh
One Electron Energy	-5307.80472582	Eh
Two Electron Energy	2163.48794472	Eh
Potential Energy	-3059.25807095	Eh
Kinetic Energy	1527.46524428	Eh
Virial Ratio	2.00283318
Dispersion correction	-0.021638743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.57504	10.05815	0.48310
y	-17.31579	16.45947	-0.85632
z	-0.15376	0.11548	-0.03828
μ [Debye]			2.50097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79282668	Eh
Nuclear Repulsion	1612.52395442	Eh
Dispersion correction	-0.021638743	Eh

Report data

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