orbencarb_CONF67_water

Title:	orbencarb_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367180
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_CONF67_water
Cl	-2.320678	0.353983	2.483526
S	0.508931	-1.776323	-0.491896
O	0.990556	0.195428	1.189629
N	2.657300	-0.237132	-0.282392
C	3.560204	0.716891	0.356345
C	3.157661	-0.918333	-1.469049
C	1.445143	-0.438649	0.251402
C	3.391815	2.137827	-0.149199
C	3.937668	-2.182920	-1.162147
C	-1.069917	-1.579476	0.374773
C	-1.885877	-0.411201	-0.101218
C	-2.480199	0.507990	0.759865
C	-2.116609	-0.244682	-1.467526
C	-3.245731	1.565932	0.283386
C	-2.886244	0.794558	-1.958225
C	-3.445546	1.711406	-1.078254
H	3.422946	0.675688	1.436354
H	4.576476	0.369626	0.165090
H	2.331017	-1.128410	-2.148805
H	3.793979	-0.208368	-1.999340
H	2.398322	2.527379	0.075241
H	4.123370	2.789567	0.329312
H	3.548607	2.198802	-1.227169
H	3.319895	-2.926870	-0.658767
H	4.305076	-2.623905	-2.088815
H	4.800498	-1.972681	-0.529172
H	-0.888234	-1.559696	1.445661
H	-1.600125	-2.510829	0.163578
H	-1.676483	-0.950981	-2.160741
H	-3.686739	2.269850	0.976131
H	-3.047444	0.889655	-3.023779
H	-4.042533	2.535061	-1.446675

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	1.737864
S2	C7	1.793978
S2	C10	1.811802
O3	C7	1.220235
N4	C7	1.339727
N4	C6	1.456898
N4	C5	1.460610
C5	H18	1.090862
C5	H17	1.089476
C5	C8	1.517560
C6	H20	1.090944
C6	C9	1.517162
C6	H19	1.090661
C8	H23	1.091018
C8	H21	1.090483
C8	H22	1.090372
C9	H24	1.090182
C9	H26	1.090566
C9	H25	1.090032
C10	H28	1.092311
C10	H27	1.086371
C10	C11	1.502406
C11	C13	1.395623
C11	C12	1.392693
C12	C14	1.390077
C13	H29	1.083105
C13	C15	1.383164
C14	C16	1.383890
C14	H30	1.081612
C15	C16	1.388444
C15	H31	1.081866
C16	H32	1.081913

Solvation input


CPCM Dielectric	-0.02680681Eh
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	-1455.38764833	Eh
Nuclear Repulsion	1349.73947540	Eh
Electronic Energy	-2805.12712373	Eh
One Electron Energy	-4679.36390891	Eh
Two Electron Energy	1874.23678517	Eh
Potential Energy	-2906.70992817	Eh
Kinetic Energy	1451.32227984	Eh
Virial Ratio	2.00280115
Dispersion correction	-0.014241582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.03516	-22.96681	1.06835
y	1.21564	-1.54159	-0.32595
z	-13.98057	11.97077	-2.00979
μ [Debye]			5.84441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38764833	Eh
Final Single Point Energy	-1455.40188991
CPCM Dielectric	-0.02680681	Eh
Nuclear Repulsion	1349.7394754	Eh
Dispersion correction	-0.014241582	Eh

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