pyributicarb_CONF147_water

Title:	pyributicarb_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434430
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_CONF147_water
S	-2.495228	1.484153	0.164771
O	-0.355379	0.086317	-0.508154
O	-1.294638	-5.429828	-0.192166
N	-1.836795	-1.027313	0.706208
N	-1.422057	-3.257753	0.245889
C	2.413221	4.114249	0.183283
C	1.581375	3.186503	-0.695085
C	1.713374	5.476823	0.260454
C	3.806786	4.291053	-0.430205
C	2.580139	3.572872	1.601729
C	0.971637	2.039704	-0.197374
C	1.390865	3.489253	-2.047018
C	0.200891	1.243463	-1.028820
C	0.632041	2.672687	-2.868948
C	0.021135	1.531457	-2.364841
C	-1.529734	0.146074	0.132941
C	-0.939076	-2.129765	0.730867
C	-3.151266	-1.211493	1.306699
C	0.321299	-2.016118	1.296379
C	1.102641	-3.159951	1.322682
C	-0.677759	-4.349104	0.302381
C	0.613673	-4.355373	0.826220
C	-0.615593	-6.675132	-0.156925
H	1.606667	5.936303	-0.723320
H	0.716565	5.385056	0.695980
H	2.287805	6.164371	0.884759
H	3.766540	4.731182	-1.427166
H	4.410953	4.952504	0.193854
H	4.330574	3.336483	-0.507200
H	3.191259	4.262335	2.186134
H	1.625708	3.467330	2.120753
H	3.080791	2.602886	1.613949
H	1.079138	1.750736	0.839832
H	1.843035	4.376890	-2.471240
H	0.507435	2.928052	-3.913003
H	-0.579477	0.889230	-2.995486
H	-3.327131	-0.456586	2.069868
H	-3.191625	-2.190361	1.772138
H	-3.940277	-1.144427	0.559714
H	0.674786	-1.085348	1.715512
H	2.094857	-3.126025	1.751987
H	1.219887	-5.248605	0.860795
H	-0.371028	-6.973984	0.864599
H	0.297746	-6.657775	-0.755450
H	-1.297855	-7.407305	-0.581366

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	1.650348
O2	C16	1.339285
O2	C13	1.385466
O3	C21	1.339060
O3	C23	1.418847
N4	C18	1.456827
N4	C16	1.341551
N4	C17	1.421938
N5	C21	1.322202
N5	C17	1.319406
C6	C10	1.527396
C6	C9	1.532857
C6	C8	1.533737
C6	C7	1.524536
C7	C12	1.398454
C7	C11	1.390915
C8	H26	1.091994
C8	H25	1.091665
C8	H24	1.091018
C9	H28	1.091781
C9	H27	1.090534
C9	H29	1.091552
C10	H30	1.091034
C10	H31	1.091542
C10	H32	1.091638
C11	H33	1.082061
C11	C13	1.385407
C12	C14	1.384978
C12	H34	1.082738
C13	C15	1.378479
C14	C15	1.389149
C14	H35	1.082030
C15	H36	1.082083
C17	C19	1.386097
C18	H37	1.087768
C18	H39	1.088588
C18	H38	1.084640
C19	H40	1.080258
C19	C20	1.385475
C20	H41	1.081641
C20	C22	1.383690
C21	C22	1.393644
C22	H42	1.080071
C23	H44	1.092118
C23	H45	1.087064
C23	H43	1.092079

Solvation input


CPCM Dielectric	-0.03376290Eh
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	-1357.40602876	Eh
Nuclear Repulsion	2039.20811005	Eh
Electronic Energy	-3396.61413880	Eh
One Electron Energy	-5906.43137867	Eh
Two Electron Energy	2509.81723987	Eh
Potential Energy	-2709.88312853	Eh
Kinetic Energy	1352.47709977	Eh
Virial Ratio	2.00364437
Dispersion correction	-0.021173482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.22519	-16.66215	2.56304
y	14.50350	-16.40868	-1.90518
z	5.05916	-4.08173	0.97743
μ [Debye]			8.48909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40602876	Eh
Final Single Point Energy	-1357.42720224
CPCM Dielectric	-0.0337629	Eh
Nuclear Repulsion	2039.20811005	Eh
Dispersion correction	-0.021173482	Eh

Report data

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