Terbufos_CONF594_gas

Title:	Terbufos_CONF594_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391587
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF594_gas
S	3.076039	-0.351509	-1.143954
S	0.562248	0.915131	-0.081888
S	-2.113079	-0.368432	-1.750385
P	-1.409760	0.255257	-0.073039
O	-1.409328	-0.811930	1.120168
O	-2.155625	1.501822	0.611599
C	3.451180	-1.179257	0.467157
C	4.812046	-1.833771	0.236341
C	3.558222	-0.143481	1.581606
C	2.412950	-2.237326	0.810079
C	1.288186	-0.303752	-1.244276
C	-2.453001	-1.785302	1.260223
C	-2.511983	2.653640	-0.163033
C	-3.775366	-1.177731	1.673135
C	-3.544757	3.443975	0.602879
H	5.160602	-2.293998	1.163242
H	4.760675	-2.606431	-0.530468
H	5.564351	-1.104141	-0.068555
H	3.869301	-0.627578	2.511238
H	2.605713	0.350874	1.765463
H	4.294570	0.622324	1.338555
H	2.738013	-2.785638	1.697117
H	1.441383	-1.800896	1.045243
H	2.288346	-2.959964	0.002414
H	1.042906	-0.003387	-2.261691
H	0.848000	-1.283869	-1.074424
H	-2.558268	-2.340751	0.325273
H	-2.087245	-2.471412	2.023210
H	-1.615766	3.252915	-0.344889
H	-2.904900	2.338424	-1.133106
H	-3.669581	-0.560957	2.564634
H	-4.203099	-0.568212	0.877670
H	-4.485305	-1.975052	1.894896
H	-4.452187	2.861711	0.759183
H	-3.166970	3.763108	1.573493
H	-3.812277	4.336257	0.036592

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	C7	1.849750
S1	C11	1.791302
S2	C11	1.834069
S2	P4	2.079502
S3	P4	1.922794
P4	O6	1.605917
P4	O5	1.600822
O5	C12	1.433988
O6	C13	1.433084
C7	C9	1.525217
C7	C10	1.521521
C7	C8	1.527619
C8	H17	1.089788
C8	H16	1.091992
C8	H18	1.091460
C9	H21	1.089835
C9	H19	1.093314
C9	H20	1.088790
C10	H22	1.092313
C10	H23	1.090741
C10	H24	1.090896
C11	H25	1.088813
C11	H26	1.087770
C12	H28	1.089345
C12	C14	1.512709
C12	H27	1.092582
C13	C15	1.509262
C13	H29	1.093347
C13	H30	1.093063
C14	H31	1.089207
C14	H33	1.090372
C14	H32	1.089602
C15	H35	1.089339
C15	H34	1.089446
C15	H36	1.090145

Total SCF energy

	Value	Units
Total Energy	-2042.18123159	Eh
Nuclear Repulsion	1684.16789352	Eh
Electronic Energy	-3726.34912511	Eh
One Electron Energy	-6163.04187000	Eh
Two Electron Energy	2436.69274489	Eh
Potential Energy	-4079.18590034	Eh
Kinetic Energy	2037.00466875	Eh
Virial Ratio	2.00254126
Dispersion correction	-0.016989275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.44965	-3.75693	-0.30729
y	-4.97137	4.81274	-0.15862
z	13.00794	-12.06179	0.94615
μ [Debye]			2.56053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18123159	Eh
Final Single Point Energy	-2042.19822087
Nuclear Repulsion	1684.16789352	Eh
Dispersion correction	-0.016989275	Eh

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