prosulfocarb_CONF266_water

Title:	prosulfocarb_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365898
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF266_water
S	-0.325382	-1.446395	-1.555400
O	-0.267988	1.162409	-1.911155
N	-1.943449	0.440902	-0.575793
C	-2.317863	1.809353	-0.210657
C	-2.701202	-0.664378	-0.001278
C	-1.248022	2.622609	0.516847
C	-2.235684	-1.118688	1.372679
C	-0.870586	0.259756	-1.353763
C	-0.602939	1.928401	1.704423
C	-3.042818	-2.314217	1.853118
C	1.457141	-1.136913	-1.771385
C	2.073839	-0.521571	-0.550394
C	2.144604	-1.238762	0.643665
C	2.562556	0.780868	-0.579622
C	2.690967	-0.664890	1.781002
C	3.106558	1.359461	0.560434
C	3.170440	0.639624	1.744271
H	-3.193977	1.718634	0.430169
H	-2.642005	2.353450	-1.101243
H	-2.701365	-1.506547	-0.696408
H	-3.743425	-0.344003	0.048299
H	-0.474253	2.942555	-0.180099
H	-1.742365	3.537336	0.853752
H	-1.173940	-1.374040	1.332174
H	-2.335956	-0.296071	2.082936
H	0.133540	2.582024	2.172861
H	-1.337794	1.664937	2.466654
H	-0.084233	1.013083	1.412809
H	-2.917983	-3.172306	1.190479
H	-2.732608	-2.621496	2.851801
H	-4.108821	-2.083881	1.897263
H	1.867486	-2.130360	-1.961467
H	1.630720	-0.538565	-2.663844
H	1.765479	-2.253322	0.683060
H	2.521661	1.347789	-1.500963
H	2.743715	-1.236282	2.698746
H	3.478218	2.375187	0.520807
H	3.593471	1.089064	2.633221

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.822036
S1	C8	1.802458
O2	C8	1.220079
N3	C8	1.337567
N3	C4	1.464981
N3	C5	1.458047
C4	H18	1.089249
C4	H19	1.092819
C4	C6	1.528138
C5	H20	1.091996
C5	H21	1.091479
C5	C7	1.520152
C6	H22	1.089412
C6	C9	1.519340
C6	H23	1.092980
C7	H25	1.091429
C7	H24	1.092770
C7	C10	1.520387
C9	H27	1.091064
C9	H26	1.090440
C9	H28	1.091742
C10	H30	1.089963
C10	H31	1.091497
C10	H29	1.091325
C11	C12	1.499927
C11	H33	1.088409
C11	H32	1.091536
C12	C13	1.394685
C12	C14	1.391419
C13	C15	1.386137
C13	H34	1.083799
C14	C16	1.389401
C14	H35	1.082562
C15	C17	1.390324
C15	H36	1.082370
C16	C17	1.386981
C16	H37	1.082313
C17	H38	1.082212

Solvation input


CPCM Dielectric	-0.02485873Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.40729672	Eh
Nuclear Repulsion	1417.18740707	Eh
Electronic Energy	-2491.59470380	Eh
One Electron Energy	-4283.34012995	Eh
Two Electron Energy	1791.74542615	Eh
Potential Energy	-2144.96920464	Eh
Kinetic Energy	1070.56190792	Eh
Virial Ratio	2.00359194
Dispersion correction	-0.020882203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.50106	9.55755	-0.94351
y	2.75101	-3.25203	-0.50101
z	14.61020	-13.22412	1.38609
μ [Debye]			4.44812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40729672	Eh
Final Single Point Energy	-1074.42817893
CPCM Dielectric	-0.02485873	Eh
Nuclear Repulsion	1417.18740707	Eh
Dispersion correction	-0.020882203	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License