pyributicarb_CONF142_gas

Title:	pyributicarb_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378970
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF142_gas
S	2.908282	-1.021882	1.175939
O	1.068971	-0.468957	-0.654782
O	-1.486133	3.509187	-0.107161
N	2.487588	1.159160	-0.274195
N	0.478155	2.347325	-0.237931
C	-3.220053	-2.259650	0.900472
C	-1.792852	-2.450403	0.397992
C	-4.196188	-2.850359	-0.125792
C	-3.571208	-0.785097	1.099719
C	-3.389459	-2.979480	2.244412
C	-0.947177	-1.379741	0.135300
C	-1.294745	-3.734808	0.173995
C	0.334792	-1.592337	-0.343456
C	-0.011047	-3.935451	-0.304229
C	0.823873	-2.861634	-0.574810
C	2.128681	-0.095091	0.071405
C	1.560148	2.016197	-0.928962
C	3.654439	1.770093	0.333248
C	1.832290	2.495693	-2.192834
C	0.909820	3.376112	-2.755826
C	-0.391115	3.167332	-0.783369
C	-0.223131	3.723569	-2.057875
C	-1.652184	2.981117	1.195525
H	-5.227708	-2.727550	0.211171
H	-4.096966	-2.354097	-1.092200
H	-4.027649	-3.915904	-0.284245
H	-3.495647	-0.215444	0.171712
H	-4.599629	-0.693917	1.452222
H	-2.930635	-0.310970	1.845984
H	-4.406474	-2.851734	2.621050
H	-3.204154	-4.050743	2.162622
H	-2.700884	-2.583262	2.991816
H	-1.263304	-0.357075	0.287868
H	-1.917068	-4.599217	0.369119
H	0.348110	-4.942596	-0.470056
H	1.826688	-3.011682	-0.947711
H	3.488894	1.980605	1.390928
H	3.868843	2.700857	-0.186718
H	4.512039	1.106553	0.250489
H	2.721295	2.186907	-2.723600
H	1.078992	3.779152	-3.745587
H	-0.962412	4.400167	-2.462244
H	-0.814919	3.231249	1.848400
H	-1.761544	1.895106	1.184397
H	-2.563385	3.429317	1.583823

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	C16	1.639120
O2	C13	1.377652
O2	C16	1.337949
O3	C23	1.415423
O3	C21	1.331610
N4	C16	1.349592
N4	C18	1.450437
N4	C17	1.422455
N5	C17	1.325850
N5	C21	1.313600
C6	C9	1.528828
C6	C10	1.533958
C6	C7	1.525049
C6	C8	1.534599
C7	C11	1.389421
C7	C12	1.395701
C8	H25	1.090901
C8	H24	1.092090
C8	H26	1.090366
C9	H27	1.091518
C9	H29	1.091807
C9	H28	1.090973
C10	H31	1.090244
C10	H30	1.092014
C10	H32	1.090751
C11	C13	1.384864
C11	H33	1.081230
C12	H34	1.082849
C12	C14	1.384499
C13	C15	1.379797
C14	C15	1.386863
C14	H35	1.082051
C15	H36	1.080374
C17	C19	1.378895
C18	H37	1.091058
C18	H39	1.087480
C18	H38	1.087500
C19	H40	1.080459
C19	C20	1.393933
C20	H41	1.081983
C20	C22	1.375296
C21	C22	1.400708
C22	H42	1.080664
C23	H44	1.091560
C23	H45	1.087173
C23	H43	1.090791

Total SCF energy

	Value	Units
Total Energy	-1357.39362165	Eh
Nuclear Repulsion	2104.29146969	Eh
Electronic Energy	-3461.68509133	Eh
One Electron Energy	-6035.68567637	Eh
Two Electron Energy	2574.00058503	Eh
Potential Energy	-2709.93683967	Eh
Kinetic Energy	1352.54321803	Eh
Virial Ratio	2.00358614
Dispersion correction	-0.022736409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.85659	23.19990	-0.65670
y	-6.83681	7.83359	0.99678
z	7.09744	-7.84743	-0.74998
μ [Debye]			3.58321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39362165	Eh
Final Single Point Energy	-1357.41635806
Nuclear Repulsion	2104.29146969	Eh
Dispersion correction	-0.022736409	Eh

Report data

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