dimethenamid_CONF30_gas

Title:	dimethenamid_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368273
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_CONF30_gas
Cl	1.110598	1.946679	2.359738
S	2.108753	0.050138	-2.026231
O	-1.835519	-1.443673	-1.818864
O	-2.287053	1.492862	1.573395
N	-0.865561	0.092526	0.507339
C	-1.896442	-0.964633	0.519217
C	0.347875	-0.080269	-0.198846
C	-1.645749	-2.007072	-0.554154
C	-2.018851	-1.628469	1.886283
C	1.471055	-0.822871	0.296292
C	0.543899	0.444344	-1.446973
C	-1.197301	1.282007	1.087897
C	2.488104	-0.828845	-0.603505
C	1.520039	-1.519056	1.616031
C	-0.379964	1.291875	-2.249770
C	-0.127936	2.363506	1.141508
C	-1.297488	-2.212659	-2.855458
H	-2.849804	-0.481427	0.292089
H	-0.636183	-2.432426	-0.451950
H	-2.348956	-2.836694	-0.387556
H	-1.142463	-2.228698	2.128563
H	-2.889599	-2.284920	1.905078
H	-2.154244	-0.888043	2.670980
H	3.452805	-1.299417	-0.495922
H	2.549205	-1.690428	1.927559
H	1.028378	-0.935594	2.392343
H	1.028391	-2.492914	1.571811
H	-1.397481	1.208823	-1.876240
H	-0.087490	2.343918	-2.219678
H	-0.391595	0.990973	-3.297141
H	0.386141	2.523729	0.197620
H	-0.605299	3.286544	1.458648
H	-1.745039	-3.213497	-2.909813
H	-0.210681	-2.329469	-2.757321
H	-1.503938	-1.698989	-3.793804

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	1.786560
S2	C11	1.714557
S2	C13	1.714837
O3	C8	1.397470
O3	C17	1.398336
O4	C12	1.211498
N5	C6	1.476632
N5	C12	1.364538
N5	C7	1.414561
C6	C9	1.524641
C6	H18	1.092691
C6	C8	1.517119
C7	C11	1.368015
C7	C10	1.434626
C8	H19	1.100271
C8	H20	1.100240
C9	H23	1.087341
C9	H21	1.089509
C9	H22	1.090634
C10	C13	1.357961
C10	C14	1.492911
C11	C15	1.488729
C12	C16	1.521859
C13	H24	1.078731
C14	H27	1.091821
C14	H25	1.088853
C14	H26	1.088494
C15	H29	1.092356
C15	H30	1.089800
C15	H28	1.087089
C16	H32	1.086486
C16	H31	1.086679
C17	H35	1.089482
C17	H33	1.097694
C17	H34	1.097463

Total SCF energy

	Value	Units
Total Energy	-1531.79182578	Eh
Nuclear Repulsion	1631.97594996	Eh
Electronic Energy	-3163.76777573	Eh
One Electron Energy	-5346.48936630	Eh
Two Electron Energy	2182.72159057	Eh
Potential Energy	-3059.25944789	Eh
Kinetic Energy	1527.46762212	Eh
Virial Ratio	2.00283096
Dispersion correction	-0.022688562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.15038	10.72167	0.57130
y	-16.28454	15.32265	-0.96189
z	-6.63323	5.68070	-0.95253
μ [Debye]			3.73474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79182578	Eh
Final Single Point Energy	-1531.81451434
Nuclear Repulsion	1631.97594996	Eh
Dispersion correction	-0.022688562	Eh

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