orbencarb_CONF13_water

Title:	orbencarb_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367202
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF13_water
Cl	-2.639161	-1.970314	0.161360
S	0.572736	-0.997528	-0.490818
O	1.484880	1.470426	-0.711685
N	2.728061	0.105279	0.596848
C	3.761493	1.130779	0.744304
C	2.994983	-1.222124	1.137893
C	1.685658	0.377892	-0.204000
C	4.687624	1.267414	-0.452103
C	3.776932	-2.138709	0.213121
C	-0.754289	-0.161336	-1.409868
C	-1.750947	0.498687	-0.511025
C	-2.653747	-0.238130	0.254154
C	-1.805384	1.886432	-0.407483
C	-3.574693	0.369773	1.091560
C	-2.718542	2.512807	0.427281
C	-3.602376	1.753685	1.179249
H	3.284472	2.086330	0.961775
H	4.338692	0.867622	1.629662
H	3.543094	-1.080703	2.069028
H	2.051487	-1.687636	1.427149
H	5.234084	0.345087	-0.645794
H	4.147895	1.540989	-1.357887
H	5.420184	2.050858	-0.255263
H	3.279400	-2.263815	-0.748806
H	4.783594	-1.763938	0.031126
H	3.868930	-3.124060	0.670780
H	-1.212617	-0.947818	-2.010005
H	-0.313936	0.552542	-2.102682
H	-1.122515	2.482588	-0.998227
H	-4.264909	-0.229520	1.669780
H	-2.738439	3.592532	0.488620
H	-4.318577	2.231705	1.833969

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	C12	1.734729
S2	C7	1.792384
S2	C10	1.817929
O3	C7	1.221346
N4	C7	1.342490
N4	C5	1.463344
N4	C6	1.458073
C5	H18	1.089160
C5	H17	1.089918
C5	C8	1.519137
C6	H19	1.089696
C6	H20	1.091126
C6	C9	1.518807
C8	H23	1.090493
C8	H21	1.089414
C8	H22	1.089310
C9	H26	1.090336
C9	H25	1.089470
C9	H24	1.090180
C10	H28	1.087899
C10	C11	1.495619
C10	H27	1.090313
C11	C12	1.394075
C11	C13	1.392667
C12	C14	1.385257
C13	C15	1.386735
C13	H29	1.081985
C14	H30	1.081614
C14	C16	1.386964
C15	C16	1.386681
C15	H31	1.081649
C16	H32	1.081714

Solvation input


CPCM Dielectric	-0.02307821Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.38933490	Eh
Nuclear Repulsion	1349.54261921	Eh
Electronic Energy	-2804.93195411	Eh
One Electron Energy	-4678.69180079	Eh
Two Electron Energy	1873.75984669	Eh
Potential Energy	-2906.73545727	Eh
Kinetic Energy	1451.34612237	Eh
Virial Ratio	2.00278584
Dispersion correction	-0.014281443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.22119	-26.35006	0.87113
y	7.04138	-7.24284	-0.20147
z	1.52467	-0.68736	0.83731
μ [Debye]			3.11363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3893349	Eh
Final Single Point Energy	-1455.40361634
CPCM Dielectric	-0.02307821	Eh
Nuclear Repulsion	1349.54261921	Eh
Dispersion correction	-0.014281443	Eh

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