orbencarb_CONF101_water

Title:	orbencarb_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367206
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_CONF101_water
Cl	-3.557787	-1.576169	-0.799198
S	0.828783	-1.236844	1.130636
O	1.129166	-0.338363	-1.325424
N	3.030068	-0.383015	-0.089910
C	3.807133	0.172698	-1.196959
C	3.654570	-0.469246	1.225766
C	1.713991	-0.562192	-0.278409
C	3.716698	1.682489	-1.340660
C	3.456840	0.757808	2.100837
C	-0.826435	-1.344878	0.424510
C	-1.589656	-0.052926	0.283813
C	-2.868984	-0.070044	-0.273654
C	-1.097048	1.182480	0.691907
C	-3.627643	1.079215	-0.424927
C	-1.842337	2.344131	0.551507
C	-3.108806	2.295363	-0.009044
H	4.842842	-0.124493	-1.035554
H	3.490458	-0.310840	-2.120306
H	3.298012	-1.365029	1.738599
H	4.717918	-0.639199	1.061465
H	2.688763	2.016204	-1.479475
H	4.130669	2.198679	-0.475519
H	4.287789	1.995531	-2.215377
H	2.401131	0.989659	2.243780
H	3.891254	0.576741	3.084219
H	3.943919	1.635737	1.678934
H	-1.356879	-2.016438	1.104262
H	-0.764496	-1.867270	-0.530111
H	-0.112742	1.241690	1.138570
H	-4.615432	1.024103	-0.862179
H	-1.427201	3.287293	0.880412
H	-3.696724	3.195776	-0.124916

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	1.737544
S2	C7	1.795594
S2	C10	1.802784
O3	C7	1.219984
N4	C7	1.341527
N4	C6	1.458918
N4	C5	1.462260
C5	H17	1.089526
C5	H18	1.089340
C5	C8	1.519308
C6	H20	1.089306
C6	H19	1.092043
C6	C9	1.520036
C8	H22	1.089171
C8	H23	1.090537
C8	H21	1.089626
C9	H25	1.090202
C9	H26	1.089040
C9	H24	1.090279
C10	C11	1.507130
C10	H27	1.092898
C10	H28	1.089968
C11	C12	1.395615
C11	C13	1.391198
C12	C14	1.385368
C13	C15	1.387300
C13	H29	1.082530
C14	H30	1.081644
C14	C16	1.386061
C15	H31	1.081698
C15	C16	1.385835
C16	H32	1.081581

Solvation input


CPCM Dielectric	-0.02579545Eh
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	-1455.38816781	Eh
Nuclear Repulsion	1345.28062942	Eh
Electronic Energy	-2800.66879723	Eh
One Electron Energy	-4669.95881250	Eh
Two Electron Energy	1869.29001527	Eh
Potential Energy	-2906.71897853	Eh
Kinetic Energy	1451.33081072	Eh
Virial Ratio	2.00279561
Dispersion correction	-0.014822523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.72608	-27.04307	1.68301
y	13.78692	-12.99687	0.79005
z	4.28994	-3.03738	1.25256
μ [Debye]			5.69818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38816781	Eh
Final Single Point Energy	-1455.40299033
CPCM Dielectric	-0.02579545	Eh
Nuclear Repulsion	1345.28062942	Eh
Dispersion correction	-0.014822523	Eh

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