pyributicarb_CONF95_gas

Title:	pyributicarb_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434477
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_CONF95_gas
S	-2.583680	1.433134	-0.367998
O	-0.459954	-0.136468	-0.317059
O	0.583945	-3.127029	2.929743
N	-2.379808	-1.190145	-0.034879
N	-0.892429	-2.208177	1.449137
C	2.891434	2.889430	-2.178141
C	2.058041	2.421537	-0.989751
C	3.840907	4.027021	-1.803979
C	1.958147	3.389207	-3.288152
C	3.730903	1.716328	-2.700611
C	1.137601	1.386296	-1.165538
C	2.165483	2.981885	0.277870
C	0.370894	0.940598	-0.110754
C	1.386254	2.524391	1.334171
C	0.480851	1.497622	1.153116
C	-1.786192	0.009128	-0.214625
C	-1.636582	-2.331070	0.359803
C	-3.829227	-1.275806	-0.069262
C	-1.742851	-3.506826	-0.357637
C	-1.031468	-4.609223	0.109701
C	-0.196857	-3.244297	1.858966
C	-0.240047	-4.494552	1.228701
C	0.703635	-1.846931	3.524873
H	4.415348	4.332009	-2.679857
H	3.304459	4.907427	-1.446337
H	4.556069	3.727846	-1.035732
H	1.283274	2.608635	-3.639726
H	1.344284	4.221230	-2.940921
H	2.537617	3.733095	-4.147536
H	4.397130	1.334366	-1.925839
H	3.110925	0.885988	-3.040397
H	4.345360	2.032108	-3.546325
H	1.007637	0.915579	-2.131835
H	2.862363	3.786512	0.463674
H	1.488928	2.979680	2.310365
H	-0.132358	1.134626	1.967159
H	-4.218187	-0.896847	-1.012683
H	-4.269627	-0.687679	0.736022
H	-4.120631	-2.315661	0.051249
H	-2.341868	-3.561183	-1.255523
H	-1.086929	-5.551362	-0.419226
H	0.336344	-5.323734	1.613155
H	1.092061	-1.107759	2.821092
H	1.405453	-1.968242	4.346351
H	-0.250627	-1.485852	3.912442

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	1.639300
O2	C16	1.338132
O2	C13	1.375842
O3	C23	1.416741
O3	C21	1.330401
N4	C18	1.452355
N4	C16	1.350165
N4	C17	1.417698
N5	C17	1.324958
N5	C21	1.313516
C6	C8	1.528270
C6	C9	1.533925
C6	C10	1.534227
C6	C7	1.525037
C7	C11	1.396365
C7	C12	1.390107
C8	H25	1.091237
C8	H24	1.090946
C8	H26	1.091405
C9	H29	1.092056
C9	H28	1.090715
C9	H27	1.090115
C10	H30	1.090883
C10	H31	1.090547
C10	H32	1.092019
C11	H33	1.082680
C11	C13	1.378062
C12	H34	1.080551
C12	C14	1.390061
C13	C15	1.385545
C14	H35	1.082028
C14	C15	1.380866
C15	H36	1.081877
C17	C19	1.381454
C18	H38	1.090105
C18	H37	1.088551
C18	H39	1.086618
C19	C20	1.392749
C19	H40	1.080729
C20	H41	1.081881
C20	C22	1.375375
C21	C22	1.400799
C22	H42	1.080543
C23	H43	1.092043
C23	H44	1.087240
C23	H45	1.091423

Total SCF energy

	Value	Units
Total Energy	-1357.39458129	Eh
Nuclear Repulsion	2082.76649042	Eh
Electronic Energy	-3440.16107171	Eh
One Electron Energy	-5992.71733416	Eh
Two Electron Energy	2552.55626244	Eh
Potential Energy	-2709.93785795	Eh
Kinetic Energy	1352.54327666	Eh
Virial Ratio	2.00358680
Dispersion correction	-0.022183635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.71100	-18.24474	0.46626
y	13.39101	-14.57072	-1.17971
z	-10.40794	10.48180	0.07386
μ [Debye]			3.22976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39458129	Eh
Final Single Point Energy	-1357.41676492
Nuclear Repulsion	2082.76649042	Eh
Dispersion correction	-0.022183635	Eh

Report data

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