dimethenamid_CONF91_gas

Title:	dimethenamid_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368257
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_CONF91_gas
Cl	-0.402327	3.674038	1.245243
S	3.474171	-0.571078	-0.847277
O	-2.870959	-2.590688	0.135447
O	-1.948357	1.570844	0.004417
N	-0.347718	-0.009416	-0.229252
C	-1.283898	-1.053942	-0.672152
C	1.025130	-0.340112	-0.221661
C	-2.449694	-1.260737	0.296448
C	-1.747838	-0.851093	-2.107740
C	1.615501	-1.124202	0.823816
C	1.903878	0.022928	-1.204389
C	-0.790350	1.243024	0.085416
C	2.939723	-1.320122	0.600591
C	0.850142	-1.642644	1.996408
C	1.646856	0.825540	-2.432988
C	0.299750	2.203792	0.561988
C	-4.011749	-2.893299	0.883549
H	-0.700224	-1.977330	-0.635214
H	-2.118985	-1.078017	1.330001
H	-3.266419	-0.560439	0.089737
H	-2.293221	0.084720	-2.220791
H	-2.407518	-1.668136	-2.398753
H	-0.902030	-0.851240	-2.795940
H	3.635092	-1.865736	1.219152
H	0.316436	-0.841926	2.511054
H	0.104864	-2.381341	1.695184
H	1.510873	-2.118910	2.718617
H	2.222728	1.752573	-2.441195
H	1.909850	0.272187	-3.335166
H	0.592555	1.087396	-2.505598
H	0.934712	1.737888	1.315292
H	0.944959	2.491382	-0.267997
H	-4.269402	-3.935203	0.696430
H	-4.870678	-2.269753	0.604502
H	-3.847992	-2.768766	1.962124

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	1.766741
S2	C13	1.715524
S2	C11	1.716448
O3	C8	1.404334
O3	C17	1.397366
O4	C12	1.206237
N5	C7	1.412136
N5	C6	1.470928
N5	C12	1.365117
C6	C9	1.522268
C6	H18	1.093017
C6	C8	1.529716
C7	C11	1.367388
C7	C10	1.434000
C8	H19	1.100448
C8	H20	1.095530
C9	H21	1.089022
C9	H23	1.090418
C9	H22	1.089691
C10	C13	1.357121
C10	C14	1.493161
C11	C15	1.489866
C12	C16	1.529220
C13	H24	1.078819
C14	H26	1.091718
C14	H27	1.088568
C14	H25	1.091262
C15	H29	1.090546
C15	H30	1.088757
C15	H28	1.091369
C16	H31	1.089821
C16	H32	1.089898
C17	H34	1.097468
C17	H35	1.098020
C17	H33	1.089478

Total SCF energy

	Value	Units
Total Energy	-1531.79218256	Eh
Nuclear Repulsion	1553.10403597	Eh
Electronic Energy	-3084.89621853	Eh
One Electron Energy	-5188.51875391	Eh
Two Electron Energy	2103.62253538	Eh
Potential Energy	-3059.25222341	Eh
Kinetic Energy	1527.46004086	Eh
Virial Ratio	2.00283617
Dispersion correction	-0.019529073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.50653	12.40056	0.89403
y	-19.24565	18.10253	-1.14311
z	-3.77377	3.67244	-0.10132
μ [Debye]			3.69765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79218256	Eh
Final Single Point Energy	-1531.81171163
Nuclear Repulsion	1553.10403597	Eh
Dispersion correction	-0.019529073	Eh

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