orbencarb_CONF25_water

Title:	orbencarb_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367194
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_CONF25_water
Cl	-1.113006	-1.582940	-0.137849
S	0.693217	1.343825	0.217992
O	1.570549	-0.520787	1.875663
N	2.890380	-0.133057	0.078962
C	3.840879	-1.151591	0.523484
C	3.038782	0.409166	-1.268290
C	1.794869	0.065064	0.829436
C	3.448627	-2.575434	0.171091
C	2.275290	-0.347054	-2.341466
C	-0.755398	1.113708	1.296085
C	-1.994249	0.905589	0.483480
C	-2.253473	-0.278318	-0.205345
C	-2.942349	1.921355	0.391916
C	-3.408522	-0.453422	-0.949732
C	-4.103658	1.765086	-0.349259
C	-4.336401	0.575231	-1.021516
H	4.802044	-0.906707	0.072798
H	3.974893	-1.056051	1.599916
H	2.755461	1.463206	-1.271783
H	4.104257	0.400590	-1.494710
H	2.469724	-2.836208	0.571538
H	3.432069	-2.737716	-0.905285
H	4.175848	-3.267626	0.597012
H	2.400774	0.157479	-3.299875
H	2.641497	-1.366437	-2.454773
H	1.208408	-0.389191	-2.123617
H	-0.860692	2.001698	1.916686
H	-0.549186	0.273202	1.957979
H	-2.759313	2.851025	0.916497
H	-3.585091	-1.385382	-1.469453
H	-4.822667	2.571543	-0.401144
H	-5.238794	0.439020	-1.602111

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	1.734145
S2	C10	1.820364
S2	C7	1.795197
O3	C7	1.219890
N4	C6	1.459835
N4	C7	1.342612
N4	C5	1.462347
C5	H17	1.089461
C5	H18	1.088941
C5	C8	1.518345
C6	H19	1.091459
C6	H20	1.089301
C6	C9	1.518715
C8	H22	1.088667
C8	H21	1.089317
C8	H23	1.090591
C9	H24	1.090343
C9	H25	1.089077
C9	H26	1.089711
C10	C11	1.496126
C10	H27	1.088466
C10	H28	1.089531
C11	C13	1.392501
C11	C12	1.394028
C12	C14	1.385248
C13	H29	1.083039
C13	C15	1.386506
C14	H30	1.081590
C14	C16	1.387170
C15	H31	1.081683
C15	C16	1.386309
C16	H32	1.081646

Solvation input


CPCM Dielectric	-0.02488712Eh
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	-1455.38770061	Eh
Nuclear Repulsion	1374.82125544	Eh
Electronic Energy	-2830.20895605	Eh
One Electron Energy	-4729.25657560	Eh
Two Electron Energy	1899.04761954	Eh
Potential Energy	-2906.73843756	Eh
Kinetic Energy	1451.35073696	Eh
Virial Ratio	2.00278152
Dispersion correction	-0.015140098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90223	-14.76234	0.13988
y	-1.28340	2.01025	0.72685
z	-6.53889	5.09782	-1.44107
μ [Debye]			4.11784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38770061	Eh
Final Single Point Energy	-1455.40284071
CPCM Dielectric	-0.02488712	Eh
Nuclear Repulsion	1374.82125544	Eh
Dispersion correction	-0.015140098	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License