pyributicarb_CONF132_gas

Title:	pyributicarb_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434495
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_CONF132_gas
S	-2.882642	1.138356	-1.051021
O	-1.048793	0.469483	0.742411
O	1.522934	-3.457222	0.063760
N	-2.468236	-1.132340	0.256447
N	-0.451818	-2.311633	0.202276
C	3.179862	2.180331	-0.953482
C	1.808676	2.452703	-0.343827
C	3.981082	3.463599	-1.173001
C	3.008316	1.482963	-2.309315
C	3.977756	1.272414	-0.008142
C	0.945612	1.384021	-0.103548
C	1.366575	3.724719	0.002809
C	-0.294575	1.588829	0.464328
C	0.114648	3.919595	0.574105
C	-0.732745	2.853812	0.814687
C	-2.107314	0.140385	-0.008114
C	-1.554794	-2.025380	0.880554
C	-3.644057	-1.698311	-0.376356
C	-1.860212	-2.579832	2.105970
C	-0.948902	-3.486274	2.644348
C	0.406330	-3.157551	0.725576
C	0.205673	-3.787069	1.960397
C	1.737975	-2.843432	-1.192212
H	4.950843	3.223807	-1.611584
H	3.476916	4.149490	-1.855865
H	4.171651	3.992753	-0.237711
H	2.485256	0.529980	-2.218481
H	2.438351	2.102786	-3.002523
H	3.981771	1.279206	-2.760235
H	4.110418	1.741238	0.967906
H	3.484447	0.312988	0.153944
H	4.968148	1.066332	-0.419604
H	1.229076	0.368035	-0.348909
H	1.995396	4.587631	-0.164403
H	-0.203361	4.921093	0.832645
H	-1.708650	2.998829	1.255592
H	-3.863187	-2.655207	0.091348
H	-3.486201	-1.850496	-1.445119
H	-4.495673	-1.033347	-0.251775
H	-2.765682	-2.305601	2.628121
H	-1.143598	-3.944397	3.605098
H	0.938786	-4.480237	2.347286
H	2.677750	-3.245791	-1.562553
H	1.820964	-1.757736	-1.108389
H	0.939436	-3.068116	-1.900957

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	1.638516
O2	C13	1.378082
O2	C16	1.338678
O3	C23	1.414371
O3	C21	1.332144
N4	C18	1.450282
N4	C16	1.349106
N4	C17	1.421762
N5	C17	1.326106
N5	C21	1.313712
C6	C9	1.534286
C6	C7	1.525128
C6	C8	1.528698
C6	C10	1.534476
C7	C12	1.390552
C7	C11	1.394523
C8	H25	1.091299
C8	H24	1.091005
C8	H26	1.091370
C9	H28	1.090678
C9	H27	1.090880
C9	H29	1.091998
C10	H32	1.092084
C10	H31	1.090928
C10	H30	1.090901
C11	H33	1.082950
C11	C13	1.379309
C12	H34	1.080737
C12	C14	1.389848
C13	C15	1.383809
C14	C15	1.382696
C14	H35	1.082114
C15	H36	1.080656
C17	C19	1.379254
C18	H39	1.087634
C18	H38	1.091024
C18	H37	1.087389
C19	H40	1.080611
C19	C20	1.393547
C20	C22	1.375249
C20	H41	1.082046
C21	C22	1.400478
C22	H42	1.080565
C23	H45	1.091085
C23	H44	1.092085
C23	H43	1.087300

Total SCF energy

	Value	Units
Total Energy	-1357.39361248	Eh
Nuclear Repulsion	2110.49405153	Eh
Electronic Energy	-3467.88766401	Eh
One Electron Energy	-6048.05374065	Eh
Two Electron Energy	2580.16607664	Eh
Potential Energy	-2709.93275802	Eh
Kinetic Energy	1352.53914554	Eh
Virial Ratio	2.00358915
Dispersion correction	-0.022967301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.49082	-22.86034	0.63048
y	6.02578	-7.09945	-1.07366
z	-7.96951	8.64602	0.67651
μ [Debye]			3.60175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39361248	Eh
Final Single Point Energy	-1357.41657978
Nuclear Repulsion	2110.49405153	Eh
Dispersion correction	-0.022967301	Eh

Report data

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