/GSH GSH-H_cc_268_OptFreq

Title:	/GSH GSH-H_cc_268_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303239
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_268_OptFreq
N	-2.128567	-1.563089	-1.576174
H	-2.992448	-1.504559	-2.091453
C	-0.989678	-2.204138	-2.200370
H	-1.154574	-2.221585	-3.277127
C	-0.798652	-3.632912	-1.707538
O	0.052398	-3.976756	-0.922794
C	-2.162162	-0.984891	-0.342608
C	-0.873091	-1.050349	0.494055
O	-3.153269	-0.428844	0.079673
N	0.014788	0.011354	0.046688
H	-0.387028	-2.006298	0.326115
C	-1.223681	-0.931475	1.977884
H	-0.365929	0.947518	0.095305
H	-1.791155	-0.023787	2.169175
H	-1.856362	-1.768505	2.273581
O	-1.706469	-4.463392	-2.224834
H	-1.567927	-5.343694	-1.849572
H	-0.076397	-1.646291	-2.004558
S	0.229605	-0.985850	3.055620
H	0.581277	0.299807	2.941796
C	1.380176	0.004387	0.092092
O	2.020461	1.037965	0.131712
C	2.110316	-1.327963	-0.022367
H	1.482519	-2.194404	0.166704
H	2.450418	-1.397493	-1.058320
C	3.301651	-1.317029	0.927417
H	2.914823	-1.303924	1.951787
H	3.884270	-0.405056	0.772722
C	4.189187	-2.550226	0.764068
H	3.605325	-3.470529	0.798755
N	5.155412	-2.590560	1.930161
H	5.767414	-1.771907	1.898384
H	4.640379	-2.579126	2.811813
C	4.972839	-2.516791	-0.542001
O	4.491167	-2.779898	-1.598357
O	6.244578	-2.117320	-0.337962
H	6.696925	-2.053918	-1.192015
H	5.754663	-3.416699	1.908535

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.448321
N1	C7	1.362764
N1	H2	1.007586
C3	C5	1.523407
C3	H4	1.089450
C3	H18	1.087942
C5	O16	1.334700
C5	O6	1.207617
C7	C8	1.538179
C7	O9	1.212354
C8	C12	1.529311
C8	N10	1.454538
C8	H11	1.085495
N10	C21	1.366160
N10	H13	1.011787
C12	S19	1.810114
C12	H15	1.090111
C12	H14	1.087436
O16	H17	0.966927
S19	H20	1.337738
C21	C23	1.523602
C21	O22	1.216478
C23	C26	1.523643
C23	H25	1.092567
C23	H24	1.086553
C26	C29	1.528129
C26	H27	1.095053
C26	H28	1.093193
C29	C34	1.523497
C29	N31	1.514923
C29	H30	1.090438
N31	H32	1.022619
N31	H33	1.021127
N31	H38	1.020821
C34	O36	1.348528
C34	O35	1.190429
O36	H37	0.968527

Total SCF energy

	Value	Units
Total Energy	-1406.20496519	Eh
Nuclear Repulsion	1828.75896029	Eh
Electronic Energy	-3234.96392548	Eh
One Electron Energy	-5542.72363854	Eh
Two Electron Energy	2307.75971306	Eh
Potential Energy	-2806.82407771	Eh
Kinetic Energy	1400.61911252	Eh
Virial Ratio	2.00398813
Dispersion correction	-0.079216820	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.18613	-2.48869	5.69745
y	-1.26057	-1.26888	-2.52945
z	4.66450	-3.18934	1.47517
μ [Debye]			16.28242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20496519	Eh
Final Single Point Energy	-1406.28905228
Nuclear Repulsion	1828.75896029	Eh
Zero point vibrational energy	0.31040925	Eh
Dispersion correction	-0.079216820	Eh


Total enthalpy	-1405.95318381	Eh
Final Gibbs free energy	-1406.02076595	Eh

Report data

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