Propetamphos_CONF42_gas

Title:	Propetamphos_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394962
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF42_gas
S	-1.679416	-0.223635	2.427447
P	-2.157553	-0.076910	0.582901
O	-1.376168	-1.073285	-0.464352
O	2.905933	0.546381	0.314853
O	-3.642543	-0.515163	0.170083
O	2.910769	-1.164431	-1.127113
N	-1.983221	1.421953	-0.055288
C	4.333060	0.672096	0.245598
C	-2.226018	1.812950	-1.433884
C	-0.043579	-1.175527	-0.715562
C	4.761940	1.336190	1.539241
C	4.733298	1.476493	-0.978480
C	-1.075624	2.634533	-1.988595
C	0.861369	-0.356953	-0.160194
C	2.309184	-0.408648	-0.404443
C	0.196745	-2.295337	-1.667705
C	-4.166082	-1.775263	0.567607
H	4.776726	-0.324806	0.182197
H	-3.165478	2.367344	-1.508515
H	-2.357206	0.911087	-2.031263
H	-1.852502	2.160958	0.616731
H	4.458484	0.749762	2.406054
H	4.333739	2.334815	1.635567
H	5.847329	1.433496	1.564436
H	5.816823	1.597611	-1.004460
H	4.286163	2.471438	-0.955201
H	4.435081	0.979895	-1.900223
H	-0.145682	2.068218	-1.958477
H	-1.272379	2.920671	-3.021950
H	-0.930321	3.552818	-1.417347
H	0.544908	0.399155	0.544294
H	1.243717	-2.393548	-1.924476
H	-0.383143	-2.140768	-2.579303
H	-0.148207	-3.231312	-1.224061
H	-3.985552	-1.960711	1.627782
H	-5.237822	-1.745097	0.388289
H	-3.729766	-2.585869	-0.017359

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	P2	1.911150
P2	N7	1.638373
P2	O5	1.602398
P2	O3	1.643187
O3	C10	1.359909
O4	C8	1.434326
O4	C15	1.336255
O5	C17	1.421257
O6	C15	1.206385
N7	C9	1.453395
N7	H21	1.007385
C8	C11	1.516071
C8	C12	1.518424
C8	H18	1.093011
C9	H19	1.093393
C9	H20	1.089692
C9	C13	1.518588
C10	C16	1.489398
C10	C14	1.340682
C11	H22	1.089655
C11	H24	1.090033
C11	H23	1.090819
C12	H25	1.090583
C12	H26	1.091049
C12	H27	1.088647
C13	H28	1.089225
C13	H29	1.090142
C13	H30	1.091185
C14	C15	1.469183
C14	H31	1.080810
C16	H32	1.082463
C16	H33	1.091409
C16	H34	1.091724
C17	H35	1.091308
C17	H36	1.087056
C17	H37	1.090706

Total SCF energy

	Value	Units
Total Energy	-1488.51380261	Eh
Nuclear Repulsion	1615.31163057	Eh
Electronic Energy	-3103.82543318	Eh
One Electron Energy	-5255.65694880	Eh
Two Electron Energy	2151.83151562	Eh
Potential Energy	-2972.31903251	Eh
Kinetic Energy	1483.80522990	Eh
Virial Ratio	2.00317331
Dispersion correction	-0.016834502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.16552	-14.74193	-0.57641
y	8.52944	-7.85919	0.67025
z	-10.95931	10.08799	-0.87133
μ [Debye]			3.15500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51380261	Eh
Final Single Point Energy	-1488.53063711
Nuclear Repulsion	1615.31163057	Eh
Dispersion correction	-0.016834502	Eh

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